(3S,7R)-7-(methanesulfonamidomethyl)-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C31H43N5O6S — CID 71014963

IUPAC(3S,7R)-7-(methanesulfonamidomethyl)-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

SMILESCNC(Cc1ccccc1)C(=O)NC1C(=O)N2C(CC[C@@H]1CNS(C)(=O)=O)CC[C@H]2C(=O)NCCc1ccc(OC)cc1

InChIInChI=1S/C31H43N5O6S/c1-32-26(19-22-7-5-4-6-8-22)29(37)35-28-23(20-34-43(3,40)41)11-12-24-13-16-27(36(24)31(28)39)30(38)33-18-17-21-9-14-25(42-2)15-10-21/h4-10,14-15,23-24,26-28,32,34H,11-13,16-20H2,1-3H3,(H,33,38)(H,35,37)/t23-,24?,26?,27+,28?/m1/s1

InChIKeyQJDKEPKUWHNIQV-SLJPDFGPSA-N

MW613.78 g/mol

LogP0.99

Rot. Bonds13

About (3S,7R)-7-(methanesulfonamidomethyl)-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,7R)-7-(methanesulfonamidomethyl)-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 71014963) has the molecular formula C31H43N5O6S and a molecular weight of 613.78 g/mol. Its IUPAC name is (3S,7R)-7-(methanesulfonamidomethyl)-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound Name	(3S,7R)-7-(methanesulfonamidomethyl)-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID	71014963
Molecular Formula	C31H43N5O6S
Molecular Weight	613.78 g/mol
Exact Mass	613.29
IUPAC Name	(3S,7R)-7-(methanesulfonamidomethyl)-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILES	CNC(Cc1ccccc1)C(=O)NC1C(=O)N2C(CC[C@@H]1CNS(C)(=O)=O)CC[C@H]2C(=O)NCCc1ccc(OC)cc1
InChI	InChI=1S/C31H43N5O6S/c1-32-26(19-22-7-5-4-6-8-22)29(37)35-28-23(20-34-43(3,40)41)11-12-24-13-16-27(36(24)31(28)39)30(38)33-18-17-21-9-14-25(42-2)15-10-21/h4-10,14-15,23-24,26-28,32,34H,11-13,16-20H2,1-3H3,(H,33,38)(H,35,37)/t23-,24?,26?,27+,28?/m1/s1
InChIKey	QJDKEPKUWHNIQV-SLJPDFGPSA-N
XLogP	0.99
TPSA	145.94 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-7-(methanesulfonamidomethyl)-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The IUPAC name of (3S,7R)-7-(methanesulfonamidomethyl)-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 71014963) is (3S,7R)-7-(methanesulfonamidomethyl)-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

What is the SMILES notation for (3S,7R)-7-(methanesulfonamidomethyl)-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The canonical SMILES for (3S,7R)-7-(methanesulfonamidomethyl)-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CNC(Cc1ccccc1)C(=O)NC1C(=O)N2C(CC[C@@H]1CNS(C)(=O)=O)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.

What is the InChIKey of (3S,7R)-7-(methanesulfonamidomethyl)-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is QJDKEPKUWHNIQV-SLJPDFGPSA-N. The full InChI is InChI=1S/C31H43N5O6S/c1-32-26(19-22-7-5-4-6-8-22)29(37)35-28-23(20-34-43(3,40)41)11-12-24-13-16-27(36(24)31(28)39)30(38)33-18-17-21-9-14-25(42-2)15-10-21/h4-10,14-15,23-24,26-28,32,34H,11-13,16-20H2,1-3H3,(H,33,38)(H,35,37)/t23-,24?,26?,27+,28?/m1/s1.

What are the key properties of (3S,7R)-7-(methanesulfonamidomethyl)-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

(3S,7R)-7-(methanesulfonamidomethyl)-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 613.78 g/mol, XLogP of 0.99, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R)-7-(methanesulfonamidomethyl)-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 71014963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).