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

C38H46F3N5O3 — CID 57345674

IUPAC(3S,6S,7R,9aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-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(C(F)(F)F)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H46F3N5O3/c1-3-31(42-2)35(47)45-34-28(22-23-43-24-25-14-17-29(18-15-25)38(39,40)41)16-19-30-20-21-32(46(30)37(34)49)36(48)44-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-15,17-18,28,30-34,42-43H,3,16,19-24H2,1-2H3,(H,44,48)(H,45,47)/t28-,30+,31+,32+,34+/m1/s1
InChIKeyMUTHYBUYHXYYND-MCWJOJKXSA-N
MW677.81 g/mol
LogP5.34
Rot. Bonds13

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

(3S,6S,7R,9aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 57345674) has the molecular formula C38H46F3N5O3 and a molecular weight of 677.81 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-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-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID57345674
Molecular FormulaC38H46F3N5O3
Molecular Weight677.81 g/mol
Exact Mass677.36
IUPAC Name(3S,6S,7R,9aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-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(C(F)(F)F)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H46F3N5O3/c1-3-31(42-2)35(47)45-34-28(22-23-43-24-25-14-17-29(18-15-25)38(39,40)41)16-19-30-20-21-32(46(30)37(34)49)36(48)44-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-15,17-18,28,30-34,42-43H,3,16,19-24H2,1-2H3,(H,44,48)(H,45,47)/t28-,30+,31+,32+,34+/m1/s1
InChIKeyMUTHYBUYHXYYND-MCWJOJKXSA-N
XLogP5.34
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 55.34
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-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-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-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-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-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 57345674) is (3S,6S,7R,9aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-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-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-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-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-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(C(F)(F)F)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,6S,7R,9aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The InChIKey is MUTHYBUYHXYYND-MCWJOJKXSA-N. The full InChI is InChI=1S/C38H46F3N5O3/c1-3-31(42-2)35(47)45-34-28(22-23-43-24-25-14-17-29(18-15-25)38(39,40)41)16-19-30-20-21-32(46(30)37(34)49)36(48)44-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-15,17-18,28,30-34,42-43H,3,16,19-24H2,1-2H3,(H,44,48)(H,45,47)/t28-,30+,31+,32+,34+/m1/s1.
What are the key properties of (3S,6S,7R,9aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
(3S,6S,7R,9aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 677.81 g/mol, XLogP of 5.34, 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-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 57345674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).