(7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C29H35N5O7 — CID 133077122

About (7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(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-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(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 133077122) has the molecular formula C29H35N5O7 and a molecular weight of 565.63 g/mol. Its IUPAC name is (7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(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-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(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: 133077122
• Molecular Formula: C29H35N5O7
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.25
• IUPAC Name: (7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(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: CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCCC3=O)cc2)CC(=O)N[C@@H](CO)C1=O
• InChI: InChI=1S/C29H35N5O7/c1-33-13-14-41-24-6-3-2-5-21(24)27(38)32-22(15-25(36)31-23(18-35)29(33)40)28(39)30-16-19-8-10-20(11-9-19)17-34-12-4-7-26(34)37/h2-3,5-6,8-11,22-23,35H,4,7,12-18H2,1H3,(H,30,39)(H,31,36)(H,32,38)/t22-,23-/m0/s1
• InChIKey: NGERLEXFKYXNSB-GOTSBHOMSA-N
• XLogP: -0.06
• TPSA: 157.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(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-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(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 133077122) is (7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(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-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(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-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(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 CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCCC3=O)cc2)CC(=O)N[C@@H](CO)C1=O.

What is the InChIKey of (7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(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 NGERLEXFKYXNSB-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H35N5O7/c1-33-13-14-41-24-6-3-2-5-21(24)27(38)32-22(15-25(36)31-23(18-35)29(33)40)28(39)30-16-19-8-10-20(11-9-19)17-34-12-4-7-26(34)37/h2-3,5-6,8-11,22-23,35H,4,7,12-18H2,1H3,(H,30,39)(H,31,36)(H,32,38)/t22-,23-/m0/s1.

What are the key properties of (7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(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-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(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 565.63 g/mol, XLogP of -0.06, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(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 133077122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).