(3S,6S,7R,9aS)-7-(acetamidomethyl)-6-(2-aminobutanoylamino)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C30H39N5O4 — CID 70845256

IUPAC(3S,6S,7R,9aS)-7-(acetamidomethyl)-6-(2-aminobutanoylamino)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCCC(N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(C)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H39N5O4/c1-3-24(31)28(37)34-27-22(18-32-19(2)36)14-15-23-16-17-25(35(23)30(27)39)29(38)33-26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22-27H,3,14-18,31H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t22-,23+,24?,25+,27+/m1/s1
InChIKeyFGVJZVMUQHWRBE-NYQWJWSRSA-N
MW533.67 g/mol
LogP2.02
Rot. Bonds9

About (3S,6S,7R,9aS)-7-(acetamidomethyl)-6-(2-aminobutanoylamino)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,6S,7R,9aS)-7-(acetamidomethyl)-6-(2-aminobutanoylamino)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 70845256) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-7-(acetamidomethyl)-6-(2-aminobutanoylamino)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,7R,9aS)-7-(acetamidomethyl)-6-(2-aminobutanoylamino)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID70845256
Molecular FormulaC30H39N5O4
Molecular Weight533.67 g/mol
Exact Mass533.30
IUPAC Name(3S,6S,7R,9aS)-7-(acetamidomethyl)-6-(2-aminobutanoylamino)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCCC(N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(C)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H39N5O4/c1-3-24(31)28(37)34-27-22(18-32-19(2)36)14-15-23-16-17-25(35(23)30(27)39)29(38)33-26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22-27H,3,14-18,31H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t22-,23+,24?,25+,27+/m1/s1
InChIKeyFGVJZVMUQHWRBE-NYQWJWSRSA-N
XLogP2.02
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,6S,7R,9aS)-7-(acetamidomethyl)-6-(2-aminobutanoylamino)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-7-(acetamidomethyl)-6-(2-aminobutanoylamino)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The IUPAC name of (3S,6S,7R,9aS)-7-(acetamidomethyl)-6-(2-aminobutanoylamino)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 70845256) is (3S,6S,7R,9aS)-7-(acetamidomethyl)-6-(2-aminobutanoylamino)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.
What is the SMILES notation for (3S,6S,7R,9aS)-7-(acetamidomethyl)-6-(2-aminobutanoylamino)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The canonical SMILES for (3S,6S,7R,9aS)-7-(acetamidomethyl)-6-(2-aminobutanoylamino)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CCC(N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(C)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,6S,7R,9aS)-7-(acetamidomethyl)-6-(2-aminobutanoylamino)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The InChIKey is FGVJZVMUQHWRBE-NYQWJWSRSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-3-24(31)28(37)34-27-22(18-32-19(2)36)14-15-23-16-17-25(35(23)30(27)39)29(38)33-26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22-27H,3,14-18,31H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t22-,23+,24?,25+,27+/m1/s1.
What are the key properties of (3S,6S,7R,9aS)-7-(acetamidomethyl)-6-(2-aminobutanoylamino)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
(3S,6S,7R,9aS)-7-(acetamidomethyl)-6-(2-aminobutanoylamino)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 533.67 g/mol, XLogP of 2.02, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,9aS)-7-(acetamidomethyl)-6-(2-aminobutanoylamino)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 70845256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).