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

C38H48N6O4 — CID 45482573

IUPAC(3S,6S,7R,9aS)-N-benzhydryl-7-[2-(benzylcarbamoylamino)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]1CCNC(=O)NCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H48N6O4/c1-3-31(39-2)35(45)43-34-29(23-24-40-38(48)41-25-26-13-7-4-8-14-26)19-20-30-21-22-32(44(30)37(34)47)36(46)42-33(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,29-34,39H,3,19-25H2,1-2H3,(H,42,46)(H,43,45)(H2,40,41,48)/t29-,30+,31+,32+,34+/m1/s1
InChIKeyDGEYISIFVMFBQY-UCDLYESDSA-N
MW652.84 g/mol
LogP4.03
Rot. Bonds13

About (3S,6S,7R,9aS)-N-benzhydryl-7-[2-(benzylcarbamoylamino)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-(benzylcarbamoylamino)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 45482573) has the molecular formula C38H48N6O4 and a molecular weight of 652.84 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-N-benzhydryl-7-[2-(benzylcarbamoylamino)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-(benzylcarbamoylamino)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 CID45482573
Molecular FormulaC38H48N6O4
Molecular Weight652.84 g/mol
Exact Mass652.37
IUPAC Name(3S,6S,7R,9aS)-N-benzhydryl-7-[2-(benzylcarbamoylamino)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]1CCNC(=O)NCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H48N6O4/c1-3-31(39-2)35(45)43-34-29(23-24-40-38(48)41-25-26-13-7-4-8-14-26)19-20-30-21-22-32(44(30)37(34)47)36(46)42-33(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,29-34,39H,3,19-25H2,1-2H3,(H,42,46)(H,43,45)(H2,40,41,48)/t29-,30+,31+,32+,34+/m1/s1
InChIKeyDGEYISIFVMFBQY-UCDLYESDSA-N
XLogP4.03
TPSA131.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.84
LogP ≤ 54.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (3S,6S,7R,9aS)-N-benzhydryl-7-[2-(benzylcarbamoylamino)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-(benzylcarbamoylamino)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-(benzylcarbamoylamino)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 45482573) is (3S,6S,7R,9aS)-N-benzhydryl-7-[2-(benzylcarbamoylamino)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-(benzylcarbamoylamino)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-(benzylcarbamoylamino)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]1CCNC(=O)NCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,6S,7R,9aS)-N-benzhydryl-7-[2-(benzylcarbamoylamino)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 DGEYISIFVMFBQY-UCDLYESDSA-N. The full InChI is InChI=1S/C38H48N6O4/c1-3-31(39-2)35(45)43-34-29(23-24-40-38(48)41-25-26-13-7-4-8-14-26)19-20-30-21-22-32(44(30)37(34)47)36(46)42-33(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,29-34,39H,3,19-25H2,1-2H3,(H,42,46)(H,43,45)(H2,40,41,48)/t29-,30+,31+,32+,34+/m1/s1.
What are the key properties of (3S,6S,7R,9aS)-N-benzhydryl-7-[2-(benzylcarbamoylamino)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-(benzylcarbamoylamino)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 652.84 g/mol, XLogP of 4.03, 13 rotatable bonds, 5 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-(benzylcarbamoylamino)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 45482573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).