(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

C27H34N4O6 — CID 133080008

IUPAC(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
SMILESCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCc2ccccc2)CCC(=O)N[C@@H](CO)C1=O
InChIInChI=1S/C27H34N4O6/c1-31-16-17-37-23-12-6-5-11-20(23)25(34)30-21(13-14-24(33)29-22(18-32)27(31)36)26(35)28-15-7-10-19-8-3-2-4-9-19/h2-6,8-9,11-12,21-22,32H,7,10,13-18H2,1H3,(H,28,35)(H,29,33)(H,30,34)/t21-,22-/m0/s1
InChIKeyQUMMHASSXYVTCX-VXKWHMMOSA-N
MW510.59 g/mol
LogP0.64
Rot. Bonds6

About (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

(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 (PubChem CID 133080008) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133080008
Molecular FormulaC27H34N4O6
Molecular Weight510.59 g/mol
Exact Mass510.25
IUPAC Name(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
SMILESCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCc2ccccc2)CCC(=O)N[C@@H](CO)C1=O
InChIInChI=1S/C27H34N4O6/c1-31-16-17-37-23-12-6-5-11-20(23)25(34)30-21(13-14-24(33)29-22(18-32)27(31)36)26(35)28-15-7-10-19-8-3-2-4-9-19/h2-6,8-9,11-12,21-22,32H,7,10,13-18H2,1H3,(H,28,35)(H,29,33)(H,30,34)/t21-,22-/m0/s1
InChIKeyQUMMHASSXYVTCX-VXKWHMMOSA-N
XLogP0.64
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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
(7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide
CID 133074535
(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,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
(7R,11S)-5-methyl-6,9,13-trioxo-N-(3-phenylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077407
(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
(8S,13S)-8-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133075303
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-(4-pyrrolidin-1-ylbutyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078876
(7S,12S)-N-[3-(3-methoxyphenyl)propyl]-5-methyl-6,9,14-trioxo-7-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133075912
(11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998874
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCc2ccccc2)CCC(=O)N[C@@H](CO)C1=O.
What is the InChIKey of (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?
The InChIKey is QUMMHASSXYVTCX-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-31-16-17-37-23-12-6-5-11-20(23)25(34)30-21(13-14-24(33)29-22(18-32)27(31)36)26(35)28-15-7-10-19-8-3-2-4-9-19/h2-6,8-9,11-12,21-22,32H,7,10,13-18H2,1H3,(H,28,35)(H,29,33)(H,30,34)/t21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 510.59 g/mol, XLogP of 0.64, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133080008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).