Ulimorelin hydrochloride hydrate

CAT: 0926-BNB32602Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-BNB32602Size:1 mg

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CAS Number

951326-02-6

Smiles

CC1CNC (C (=O) N (C (C (=O) NC (C (=O) NCCCC2=CC=CC=C2O1) CC3=CC=C (C=C3) F) C) C) C4CC4.O.Cl

Molecular Formula

C30H42ClFN4O5

Molecular Weight

593.1 g/mol

Controlled

Chemical Information

Ulimorelin hydrochloride

Ulimorelin Hydrochloride is the hydrochloride salt form of ulimorelin, a macrocyclic ghrelin peptidomimetic, with potential gastrointestinal (GI) prokinetic activity. Upon intravenous administration, ulimorelin binds to the ghrelin receptor in the GI tract and may stimulate GI motility. Ghrelin is a natural ligand for growth hormone secretagogue receptors and is normally localized in the proximal GI tract. The ghrelin receptor signaling pathway mediates multiple GI functions, including motility and gastric emptying.

CAS Number	951326-02-6
PubChem CID	56841653
IUPAC Name	(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;hydrate;hydrochloride
Molecular Formula	C30H42ClFN4O5
Molecular Weight	593.1
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	41
Formal Charge	0
Complexity	832

SMILES

C[C@@H]1CN[C@H](C(=O)N([C@@H](C(=O)N[C@@H](C(=O)NCCCC2=CC=CC=C2O1)CC3=CC=C(C=C3)F)C)C)C4CC4.O.Cl

InChI

InChI=1S/C30H39FN4O4.ClH.H2O/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19;;/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36);1H;1H2/t19-,20-,25-,27+;;/m1../s1

InChIKey

ZWIXEQBDJMFCMN-DHHNQDMHSA-N

Chemical Structure

2D Structure

CAS: 951326-02-6

CID: 56841653

Formula: C30H42ClFN4O5

MW: 593.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	593.1
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	592.2827763
Monoisotopic Mass	592.2827763
Topological Polar Surface Area	101 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	832
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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Ulimorelin hydrochloride hydrate

Chemical Information

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