(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(4-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C37H46ClN5O3 — CID 57391385

IUPAC(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(4-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(Cl)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H46ClN5O3/c1-3-31(39-2)35(44)42-34-28(22-23-40-24-25-14-17-29(38)18-15-25)16-19-30-20-21-32(43(30)37(34)46)36(45)41-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-15,17-18,28,30-34,39-40H,3,16,19-24H2,1-2H3,(H,41,45)(H,42,44)/t28-,30+,31+,32+,34+/m1/s1
InChIKeyOTQBPUFJWXXQDR-MCWJOJKXSA-N
MW644.26 g/mol
LogP4.98
Rot. Bonds13

About (3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(4-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(4-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 57391385) has the molecular formula C37H46ClN5O3 and a molecular weight of 644.26 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(4-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-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)-N-benzhydryl-7-[2-[(4-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID57391385
Molecular FormulaC37H46ClN5O3
Molecular Weight644.26 g/mol
Exact Mass643.33
IUPAC Name(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(4-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(Cl)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H46ClN5O3/c1-3-31(39-2)35(44)42-34-28(22-23-40-24-25-14-17-29(38)18-15-25)16-19-30-20-21-32(43(30)37(34)46)36(45)41-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-15,17-18,28,30-34,39-40H,3,16,19-24H2,1-2H3,(H,41,45)(H,42,44)/t28-,30+,31+,32+,34+/m1/s1
InChIKeyOTQBPUFJWXXQDR-MCWJOJKXSA-N
XLogP4.98
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.26
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(4-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-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)-N-benzhydryl-7-[2-[(4-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-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)-N-benzhydryl-7-[2-[(4-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 57391385) is (3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(4-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]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,6S,7R,9aS)-N-benzhydryl-7-[2-[(4-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-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)-N-benzhydryl-7-[2-[(4-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(Cl)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(4-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The InChIKey is OTQBPUFJWXXQDR-MCWJOJKXSA-N. The full InChI is InChI=1S/C37H46ClN5O3/c1-3-31(39-2)35(44)42-34-28(22-23-40-24-25-14-17-29(38)18-15-25)16-19-30-20-21-32(43(30)37(34)46)36(45)41-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-15,17-18,28,30-34,39-40H,3,16,19-24H2,1-2H3,(H,41,45)(H,42,44)/t28-,30+,31+,32+,34+/m1/s1.
What are the key properties of (3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(4-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(4-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 644.26 g/mol, XLogP of 4.98, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(4-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 57391385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).