(3S,9aS)-N-benzhydryl-7-[(ethylcarbamoylamino)methyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C37H46N6O4 — CID 71015036

IUPAC(3S,9aS)-N-benzhydryl-7-[(ethylcarbamoylamino)methyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCCNC(=O)NCC1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)C1NC(=O)C(Cc1ccccc1)NC
InChIInChI=1S/C37H46N6O4/c1-3-39-37(47)40-24-28-19-20-29-21-22-31(35(45)41-32(26-15-9-5-10-16-26)27-17-11-6-12-18-27)43(29)36(46)33(28)42-34(44)30(38-2)23-25-13-7-4-8-14-25/h4-18,28-33,38H,3,19-24H2,1-2H3,(H,41,45)(H,42,44)(H2,39,40,47)/t28?,29-,30?,31-,33?/m0/s1
InChIKeyYNCWLOAEXGQOGD-UEMXVHHUSA-N
MW638.81 g/mol
LogP3.30
Rot. Bonds12

About (3S,9aS)-N-benzhydryl-7-[(ethylcarbamoylamino)methyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,9aS)-N-benzhydryl-7-[(ethylcarbamoylamino)methyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 71015036) has the molecular formula C37H46N6O4 and a molecular weight of 638.81 g/mol. Its IUPAC name is (3S,9aS)-N-benzhydryl-7-[(ethylcarbamoylamino)methyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound Name(3S,9aS)-N-benzhydryl-7-[(ethylcarbamoylamino)methyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID71015036
Molecular FormulaC37H46N6O4
Molecular Weight638.81 g/mol
Exact Mass638.36
IUPAC Name(3S,9aS)-N-benzhydryl-7-[(ethylcarbamoylamino)methyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCCNC(=O)NCC1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)C1NC(=O)C(Cc1ccccc1)NC
InChIInChI=1S/C37H46N6O4/c1-3-39-37(47)40-24-28-19-20-29-21-22-31(35(45)41-32(26-15-9-5-10-16-26)27-17-11-6-12-18-27)43(29)36(46)33(28)42-34(44)30(38-2)23-25-13-7-4-8-14-25/h4-18,28-33,38H,3,19-24H2,1-2H3,(H,41,45)(H,42,44)(H2,39,40,47)/t28?,29-,30?,31-,33?/m0/s1
InChIKeyYNCWLOAEXGQOGD-UEMXVHHUSA-N
XLogP3.30
TPSA131.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.81
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (3S,9aS)-N-benzhydryl-7-[(ethylcarbamoylamino)methyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide with MolForge

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Related Compounds

Xevinapant
CID 25022340
(3S,6S,9aS)-6-[(2S)-2-aminopropanamido]-N-(diphenylmethyl)-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11190107
(3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenylmethyl)-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11225031
(3S,6S,9aS)-6-[(2S)-2-aminopropanamido]-N-benzyl-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11417422
(3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylamino)butanamido]-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11518553
(3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 25011738
(3s,6s,7r,9as)-6-{[(2s)-2-Aminobutanoyl]amino}-7-(2-Aminoethyl)-N-(Diphenylmethyl)-5-Oxooctahydro-1h-Pyrrolo[1,2-A]azepine-3-Carboxamide
CID 25058143
(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 25172871
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 10a
CID 44237044
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 16a
CID 44237048
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 40a
CID 44237049
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 40c
CID 44237050

Frequently Asked Questions

What is the IUPAC name of (3S,9aS)-N-benzhydryl-7-[(ethylcarbamoylamino)methyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The IUPAC name of (3S,9aS)-N-benzhydryl-7-[(ethylcarbamoylamino)methyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 71015036) is (3S,9aS)-N-benzhydryl-7-[(ethylcarbamoylamino)methyl]-6-[[2-(methylamino)-3-phenylpropanoyl]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,9aS)-N-benzhydryl-7-[(ethylcarbamoylamino)methyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The canonical SMILES for (3S,9aS)-N-benzhydryl-7-[(ethylcarbamoylamino)methyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CCNC(=O)NCC1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)C1NC(=O)C(Cc1ccccc1)NC.
What is the InChIKey of (3S,9aS)-N-benzhydryl-7-[(ethylcarbamoylamino)methyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The InChIKey is YNCWLOAEXGQOGD-UEMXVHHUSA-N. The full InChI is InChI=1S/C37H46N6O4/c1-3-39-37(47)40-24-28-19-20-29-21-22-31(35(45)41-32(26-15-9-5-10-16-26)27-17-11-6-12-18-27)43(29)36(46)33(28)42-34(44)30(38-2)23-25-13-7-4-8-14-25/h4-18,28-33,38H,3,19-24H2,1-2H3,(H,41,45)(H,42,44)(H2,39,40,47)/t28?,29-,30?,31-,33?/m0/s1.
What are the key properties of (3S,9aS)-N-benzhydryl-7-[(ethylcarbamoylamino)methyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
(3S,9aS)-N-benzhydryl-7-[(ethylcarbamoylamino)methyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 638.81 g/mol, XLogP of 3.30, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9aS)-N-benzhydryl-7-[(ethylcarbamoylamino)methyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 71015036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).