(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

C30H40N4O6 — CID 133075912

IUPAC(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
SMILESCOc1cccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](C(C)C)C(=O)N(C)CCOc3ccccc3C(=O)N2)c1
InChIInChI=1S/C30H40N4O6/c1-20(2)27-30(38)34(3)17-18-40-25-13-6-5-12-23(25)28(36)32-24(14-15-26(35)33-27)29(37)31-16-8-10-21-9-7-11-22(19-21)39-4/h5-7,9,11-13,19-20,24,27H,8,10,14-18H2,1-4H3,(H,31,37)(H,32,36)(H,33,35)/t24-,27-/m0/s1
InChIKeyFIEBRADEDVNESU-IGKIAQTJSA-N
MW552.67 g/mol
LogP2.31
Rot. Bonds7

About (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

(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 (PubChem CID 133075912) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133075912
Molecular FormulaC30H40N4O6
Molecular Weight552.67 g/mol
Exact Mass552.29
IUPAC Name(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
SMILESCOc1cccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](C(C)C)C(=O)N(C)CCOc3ccccc3C(=O)N2)c1
InChIInChI=1S/C30H40N4O6/c1-20(2)27-30(38)34(3)17-18-40-25-13-6-5-12-23(25)28(36)32-24(14-15-26(35)33-27)29(37)31-16-8-10-21-9-7-11-22(19-21)39-4/h5-7,9,11-13,19-20,24,27H,8,10,14-18H2,1-4H3,(H,31,37)(H,32,36)(H,33,35)/t24-,27-/m0/s1
InChIKeyFIEBRADEDVNESU-IGKIAQTJSA-N
XLogP2.31
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(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)-N-[2-(4-fluorophenyl)ethyl]-5-methyl-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078726
(4S,7R,10S,14S)-10-[(1R)-1-hydroxyethyl]-N-[3-(3-methoxyphenyl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133080208
(7R,11S)-N-(2-ethoxyethyl)-5-methyl-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078858
(7S,11S)-N-[2-(3-methoxyphenoxy)ethyl]-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078710
(7R,12S)-5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]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 133079949
(7S,11S)-7-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 110062512
(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
(8R,12S)-N-[3-(3-methoxyphenyl)propyl]-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155991588
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](C(C)C)C(=O)N(C)CCOc3ccccc3C(=O)N2)c1.
What is the InChIKey of (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?
The InChIKey is FIEBRADEDVNESU-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-20(2)27-30(38)34(3)17-18-40-25-13-6-5-12-23(25)28(36)32-24(14-15-26(35)33-27)29(37)31-16-8-10-21-9-7-11-22(19-21)39-4/h5-7,9,11-13,19-20,24,27H,8,10,14-18H2,1-4H3,(H,31,37)(H,32,36)(H,33,35)/t24-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 552.67 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133075912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).