SR 49059

CAT: 0926-AGA37575-02Size: 0.025 gDry Ice: NoHazardous: No

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CAT#:0926-AGA37575-02Size:0.025 g

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CAS Number

150375-75-0

MDL Number

MFCD00922133

Smiles

COC1=C (C=C (C=C1) S (=O) (=O) N2[C@H] ([C@] (C3=C2C=CC (=C3) Cl) (C4=CC=CC=C4Cl) O) C (=O) N5CCC[C@H]5C (=O) N) OC

Molecular Formula

C28H27Cl2N3O7S

Molecular Weight

620.5 g/mol

Controlled

Chemical Information

Relcovaptan

(2S)-1-[[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indol-2-yl]-oxomethyl]-2-pyrrolidinecarboxamide is a proline derivative.

CAS Number	150375-75-0
PubChem CID	60943
IUPAC Name	(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide
Molecular Formula	C28H27Cl2N3O7S
Molecular Weight	620.5
XLogP	3.8
Topological Polar Surface Area	148
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	41
Formal Charge	0
Complexity	1090

SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2[C@H]([C@](C3=C2C=CC(=C3)Cl)(C4=CC=CC=C4Cl)O)C(=O)N5CCC[C@H]5C(=O)N)OC

InChI

InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1

InChIKey

CEBYCSRFKCEUSW-NAYZPBBASA-N

Chemical Structure

2D Structure

CAS: 150375-75-0

CID: 60943

Formula: C28H27Cl2N3O7S

MW: 620.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	620.5
XLogP3	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	619.0946768
Monoisotopic Mass	619.0946768
Topological Polar Surface Area	148 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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SR 49059

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