N-benzhydryl-7-[2-[(4-tert-butylphenyl)methylamino]ethyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C41H55N5O3 — CID 76524257

IUPACN-benzhydryl-7-[2-[(4-tert-butylphenyl)methylamino]ethyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCCC(NC)C(=O)NC1C(=O)N2C(CCC1CCNCc1ccc(C(C)(C)C)cc1)CCC2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H55N5O3/c1-6-34(42-5)38(47)45-37-31(25-26-43-27-28-17-20-32(21-18-28)41(2,3)4)19-22-33-23-24-35(46(33)40(37)49)39(48)44-36(29-13-9-7-10-14-29)30-15-11-8-12-16-30/h7-18,20-21,31,33-37,42-43H,6,19,22-27H2,1-5H3,(H,44,48)(H,45,47)
InChIKeySPJOCSPTXXQQQQ-UHFFFAOYSA-N
MW665.92 g/mol
LogP5.62
Rot. Bonds13

About N-benzhydryl-7-[2-[(4-tert-butylphenyl)methylamino]ethyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

N-benzhydryl-7-[2-[(4-tert-butylphenyl)methylamino]ethyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 76524257) has the molecular formula C41H55N5O3 and a molecular weight of 665.92 g/mol. Its IUPAC name is N-benzhydryl-7-[2-[(4-tert-butylphenyl)methylamino]ethyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-7-[2-[(4-tert-butylphenyl)methylamino]ethyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID76524257
Molecular FormulaC41H55N5O3
Molecular Weight665.92 g/mol
Exact Mass665.43
IUPAC NameN-benzhydryl-7-[2-[(4-tert-butylphenyl)methylamino]ethyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCCC(NC)C(=O)NC1C(=O)N2C(CCC1CCNCc1ccc(C(C)(C)C)cc1)CCC2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H55N5O3/c1-6-34(42-5)38(47)45-37-31(25-26-43-27-28-17-20-32(21-18-28)41(2,3)4)19-22-33-23-24-35(46(33)40(37)49)39(48)44-36(29-13-9-7-10-14-29)30-15-11-8-12-16-30/h7-18,20-21,31,33-37,42-43H,6,19,22-27H2,1-5H3,(H,44,48)(H,45,47)
InChIKeySPJOCSPTXXQQQQ-UHFFFAOYSA-N
XLogP5.62
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.92
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-7-[2-[(4-tert-butylphenyl)methylamino]ethyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The IUPAC name of N-benzhydryl-7-[2-[(4-tert-butylphenyl)methylamino]ethyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 76524257) is N-benzhydryl-7-[2-[(4-tert-butylphenyl)methylamino]ethyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.
What is the SMILES notation for N-benzhydryl-7-[2-[(4-tert-butylphenyl)methylamino]ethyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The canonical SMILES for N-benzhydryl-7-[2-[(4-tert-butylphenyl)methylamino]ethyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CCC(NC)C(=O)NC1C(=O)N2C(CCC1CCNCc1ccc(C(C)(C)C)cc1)CCC2C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-7-[2-[(4-tert-butylphenyl)methylamino]ethyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The InChIKey is SPJOCSPTXXQQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N5O3/c1-6-34(42-5)38(47)45-37-31(25-26-43-27-28-17-20-32(21-18-28)41(2,3)4)19-22-33-23-24-35(46(33)40(37)49)39(48)44-36(29-13-9-7-10-14-29)30-15-11-8-12-16-30/h7-18,20-21,31,33-37,42-43H,6,19,22-27H2,1-5H3,(H,44,48)(H,45,47).
What are the key properties of N-benzhydryl-7-[2-[(4-tert-butylphenyl)methylamino]ethyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
N-benzhydryl-7-[2-[(4-tert-butylphenyl)methylamino]ethyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 665.92 g/mol, XLogP of 5.62, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-7-[2-[(4-tert-butylphenyl)methylamino]ethyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 76524257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).