K-177

CAT: 0926-FK179029-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-FK179029-02Size:5 mg

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CAS Number

233277-99-1

Smiles

CN1CCN (CC1) C (=O) N[C@@H] (CC2=CC=CC=C2) C (=O) N[C@@H] (CCC3=CC=CC=C3) /C=C/S (=O) (=O) C4=CC=CC=C4

Molecular Formula

C32H38N4O4S

Molecular Weight

574.73 g/mol

Controlled

Chemical Information

K-777

CAS Number	233277-99-1
PubChem CID	9851116
IUPAC Name	N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide
Molecular Formula	C32H38N4O4S
Molecular Weight	574.7
XLogP	4.1
Topological Polar Surface Area	107
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Heavy Atom Count	41
Formal Charge	0
Complexity	939

SMILES

CN1CCN(CC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC3=CC=CC=C3)/C=C/S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/b24-19+/t28-,30-/m0/s1

InChIKey

RHJLQMVZXQKJKB-FPHSVDBKSA-N

Chemical Structure

2D Structure

CAS: 233277-99-1

CID: 9851116

Formula: C32H38N4O4S

MW: 574.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	574.7
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Exact Mass	574.26137688
Monoisotopic Mass	574.26137688
Topological Polar Surface Area	107 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	939
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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