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

C29H39N5O3 — CID 25058143

IUPAC(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H39N5O3/c1-2-23(31)27(35)33-26-21(17-18-30)13-14-22-15-16-24(34(22)29(26)37)28(36)32-25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-26H,2,13-18,30-31H2,1H3,(H,32,36)(H,33,35)/t21-,22+,23+,24+,26+/m1/s1
InChIKeyKQHWCFZCUNTTCW-VEGWMBEDSA-N
MW505.66 g/mol
LogP2.23
Rot. Bonds9

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

(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 25058143) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-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)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID25058143
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC Name(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H39N5O3/c1-2-23(31)27(35)33-26-21(17-18-30)13-14-22-15-16-24(34(22)29(26)37)28(36)32-25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-26H,2,13-18,30-31H2,1H3,(H,32,36)(H,33,35)/t21-,22+,23+,24+,26+/m1/s1
InChIKeyKQHWCFZCUNTTCW-VEGWMBEDSA-N
XLogP2.23
TPSA130.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-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)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-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)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 25058143) is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-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)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-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)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The InChIKey is KQHWCFZCUNTTCW-VEGWMBEDSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-2-23(31)27(35)33-26-21(17-18-30)13-14-22-15-16-24(34(22)29(26)37)28(36)32-25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-26H,2,13-18,30-31H2,1H3,(H,32,36)(H,33,35)/t21-,22+,23+,24+,26+/m1/s1.
What are the key properties of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 2.23, 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)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 25058143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).