(7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C34H37N5O6 — CID 133078752

About (7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133078752) has the molecular formula C34H37N5O6 and a molecular weight of 611.70 g/mol. Its IUPAC name is (7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

• Compound Name: (7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• PubChem CID: 133078752
• Molecular Formula: C34H37N5O6
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.27
• IUPAC Name: (7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• SMILES: O=C1C[C@@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)NC(=O)c2ccccc2OCCNC(=O)[C@H](Cc2ccccc2)N1
• InChI: InChI=1S/C34H37N5O6/c40-30-20-28(34(44)36-21-24-10-6-11-25(18-24)22-39-16-7-14-31(39)41)38-32(42)26-12-4-5-13-29(26)45-17-15-35-33(43)27(37-30)19-23-8-2-1-3-9-23/h1-6,8-13,18,27-28H,7,14-17,19-22H2,(H,35,43)(H,36,44)(H,37,40)(H,38,42)/t27-,28-/m0/s1
• InChIKey: DTJVQUOQRPKUOZ-NSOVKSMOSA-N
• XLogP: 1.85
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The IUPAC name of (7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133078752) is (7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

What is the SMILES notation for (7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The canonical SMILES for (7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is O=C1C[C@@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)NC(=O)c2ccccc2OCCNC(=O)[C@H](Cc2ccccc2)N1.

What is the InChIKey of (7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The InChIKey is DTJVQUOQRPKUOZ-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H37N5O6/c40-30-20-28(34(44)36-21-24-10-6-11-25(18-24)22-39-16-7-14-31(39)41)38-32(42)26-12-4-5-13-29(26)45-17-15-35-33(43)27(37-30)19-23-8-2-1-3-9-23/h1-6,8-13,18,27-28H,7,14-17,19-22H2,(H,35,43)(H,36,44)(H,37,40)(H,38,42)/t27-,28-/m0/s1.

What are the key properties of (7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

(7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 611.70 g/mol, XLogP of 1.85, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133078752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).