(4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C30H41N5O5 — CID 155991396

IUPAC(4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NCCc2ccccn2)NC(=O)c2ccccc2OC[C@@H](C(C)C)NC1=O
InChIInChI=1S/C30H41N5O5/c1-19(2)17-24-30(39)35-25(20(3)4)18-40-26-11-6-5-10-22(26)28(37)34-23(12-13-27(36)33-24)29(38)32-16-14-21-9-7-8-15-31-21/h5-11,15,19-20,23-25H,12-14,16-18H2,1-4H3,(H,32,38)(H,33,36)(H,34,37)(H,35,39)/t23-,24-,25-/m0/s1
InChIKeyZNYHVOTXLYQLJG-SDHOMARFSA-N
MW551.69 g/mol
LogP2.38
Rot. Bonds7

About (4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 155991396) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is (4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

Compound Name(4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
PubChem CID155991396
Molecular FormulaC30H41N5O5
Molecular Weight551.69 g/mol
Exact Mass551.31
IUPAC Name(4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NCCc2ccccn2)NC(=O)c2ccccc2OC[C@@H](C(C)C)NC1=O
InChIInChI=1S/C30H41N5O5/c1-19(2)17-24-30(39)35-25(20(3)4)18-40-26-11-6-5-10-22(26)28(37)34-23(12-13-27(36)33-24)29(38)32-16-14-21-9-7-8-15-31-21/h5-11,15,19-20,23-25H,12-14,16-18H2,1-4H3,(H,32,38)(H,33,36)(H,34,37)(H,35,39)/t23-,24-,25-/m0/s1
InChIKeyZNYHVOTXLYQLJG-SDHOMARFSA-N
XLogP2.38
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-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-(2-methylpropyl)-6,9,14-trioxo-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133079885
(4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155991394
(4R,13S)-8,8-dimethyl-6,10,15-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077479
(4R,7S,12S)-7-benzyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133078264
(7R,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077143
(4R,7S,12S)-N-[4-(dimethylamino)butyl]-7-(hydroxymethyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074244
(4S,7R,12S)-N-[3-(dimethylamino)propyl]-6,9,14-trioxo-4,7-di(propan-2-yl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133075225
(4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133079961
(4R,7S,11S)-4-benzyl-6,9,13-trioxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076144
(4R,7S,12S)-7-benzyl-N-[3-(3,4-dimethoxyphenyl)propyl]-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133078459
(4R,7R,11S)-N-[2-(4-fluorophenyl)ethyl]-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077485
(4R,10S,14S)-10-(2-methylpropyl)-9,12,16-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076012

Frequently Asked Questions

What is the IUPAC name of (4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The IUPAC name of (4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 155991396) is (4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.
What is the SMILES notation for (4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The canonical SMILES for (4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NCCc2ccccn2)NC(=O)c2ccccc2OC[C@@H](C(C)C)NC1=O.
What is the InChIKey of (4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The InChIKey is ZNYHVOTXLYQLJG-SDHOMARFSA-N. The full InChI is InChI=1S/C30H41N5O5/c1-19(2)17-24-30(39)35-25(20(3)4)18-40-26-11-6-5-10-22(26)28(37)34-23(12-13-27(36)33-24)29(38)32-16-14-21-9-7-8-15-31-21/h5-11,15,19-20,23-25H,12-14,16-18H2,1-4H3,(H,32,38)(H,33,36)(H,34,37)(H,35,39)/t23-,24-,25-/m0/s1.
What are the key properties of (4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
(4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 551.69 g/mol, XLogP of 2.38, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 155991396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).