(7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C23H32N6O7 — CID 133077073

IUPAC(7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCN2CCNC2=O)CCC(=O)N[C@@H](CO)C1=O
InChIInChI=1S/C23H32N6O7/c1-28-12-13-36-18-5-3-2-4-15(18)20(32)27-16(6-7-19(31)26-17(14-30)22(28)34)21(33)24-8-10-29-11-9-25-23(29)35/h2-5,16-17,30H,6-14H2,1H3,(H,24,33)(H,25,35)(H,26,31)(H,27,32)/t16-,17-/m0/s1
InChIKeyCZDUCZSNXJWLIM-IRXDYDNUSA-N
MW504.54 g/mol
LogP-1.97
Rot. Bonds5

About (7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 133077073) has the molecular formula C23H32N6O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is (7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

Compound Name(7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
PubChem CID133077073
Molecular FormulaC23H32N6O7
Molecular Weight504.54 g/mol
Exact Mass504.23
IUPAC Name(7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCN2CCNC2=O)CCC(=O)N[C@@H](CO)C1=O
InChIInChI=1S/C23H32N6O7/c1-28-12-13-36-18-5-3-2-4-15(18)20(32)27-16(6-7-19(31)26-17(14-30)22(28)34)21(33)24-8-10-29-11-9-25-23(29)35/h2-5,16-17,30H,6-14H2,1H3,(H,24,33)(H,25,35)(H,26,31)(H,27,32)/t16-,17-/m0/s1
InChIKeyCZDUCZSNXJWLIM-IRXDYDNUSA-N
XLogP-1.97
TPSA169.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 5-1.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide with MolForge

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Related Compounds

(7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133080008
(12S)-5-methyl-6,10,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133075276
(7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 155992053
(7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074257
(7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 155992055
(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
(7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076816
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076662
(7S,11S)-N-[3-(3,4-dimethoxyphenyl)propyl]-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078743
(7S,12S)-N-[3-(dimethylamino)propyl]-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074472
(11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998844
(7S,12S)-N-[2-(4-fluorophenoxy)ethyl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133080067

Frequently Asked Questions

What is the IUPAC name of (7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The IUPAC name of (7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 133077073) is (7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.
What is the SMILES notation for (7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The canonical SMILES for (7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCN2CCNC2=O)CCC(=O)N[C@@H](CO)C1=O.
What is the InChIKey of (7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The InChIKey is CZDUCZSNXJWLIM-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H32N6O7/c1-28-12-13-36-18-5-3-2-4-15(18)20(32)27-16(6-7-19(31)26-17(14-30)22(28)34)21(33)24-8-10-29-11-9-25-23(29)35/h2-5,16-17,30H,6-14H2,1H3,(H,24,33)(H,25,35)(H,26,31)(H,27,32)/t16-,17-/m0/s1.
What are the key properties of (7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
(7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 504.54 g/mol, XLogP of -1.97, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 133077073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).