(4E,7S,10S)-N-cyclopentyl-10-[2-(2-cyclopropylpyrrolidin-1-yl)-2-oxoethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),4,15(19),16-tetraene-7-carboxamide

C31H42N4O5 — CID 138550219

IUPAC(4E,7S,10S)-N-cyclopentyl-10-[2-(2-cyclopropylpyrrolidin-1-yl)-2-oxoethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),4,15(19),16-tetraene-7-carboxamide
SMILESO=C1CCc2cccc(c2)OC/C=C/C[C@@H](C(=O)NC2CCCC2)NC(=O)[C@H](CC(=O)N2CCCC2C2CC2)N1
InChIInChI=1S/C31H42N4O5/c36-28-16-13-21-7-5-10-24(19-21)40-18-4-3-11-25(30(38)32-23-8-1-2-9-23)34-31(39)26(33-28)20-29(37)35-17-6-12-27(35)22-14-15-22/h3-5,7,10,19,22-23,25-27H,1-2,6,8-9,11-18,20H2,(H,32,38)(H,33,36)(H,34,39)/b4-3+/t25-,26-,27?/m0/s1
InChIKeyFECCJWQAHIDLGP-LHVNNXLISA-N
MW550.70 g/mol
LogP2.78
Rot. Bonds5

About (4E,7S,10S)-N-cyclopentyl-10-[2-(2-cyclopropylpyrrolidin-1-yl)-2-oxoethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),4,15(19),16-tetraene-7-carboxamide

(4E,7S,10S)-N-cyclopentyl-10-[2-(2-cyclopropylpyrrolidin-1-yl)-2-oxoethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),4,15(19),16-tetraene-7-carboxamide (PubChem CID 138550219) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is (4E,7S,10S)-N-cyclopentyl-10-[2-(2-cyclopropylpyrrolidin-1-yl)-2-oxoethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),4,15(19),16-tetraene-7-carboxamide.

Molecular Properties

Compound Name(4E,7S,10S)-N-cyclopentyl-10-[2-(2-cyclopropylpyrrolidin-1-yl)-2-oxoethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),4,15(19),16-tetraene-7-carboxamide
PubChem CID138550219
Molecular FormulaC31H42N4O5
Molecular Weight550.70 g/mol
Exact Mass550.32
IUPAC Name(4E,7S,10S)-N-cyclopentyl-10-[2-(2-cyclopropylpyrrolidin-1-yl)-2-oxoethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),4,15(19),16-tetraene-7-carboxamide
SMILESO=C1CCc2cccc(c2)OC/C=C/C[C@@H](C(=O)NC2CCCC2)NC(=O)[C@H](CC(=O)N2CCCC2C2CC2)N1
InChIInChI=1S/C31H42N4O5/c36-28-16-13-21-7-5-10-24(19-21)40-18-4-3-11-25(30(38)32-23-8-1-2-9-23)34-31(39)26(33-28)20-29(37)35-17-6-12-27(35)22-14-15-22/h3-5,7,10,19,22-23,25-27H,1-2,6,8-9,11-18,20H2,(H,32,38)(H,33,36)(H,34,39)/b4-3+/t25-,26-,27?/m0/s1
InChIKeyFECCJWQAHIDLGP-LHVNNXLISA-N
XLogP2.78
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4E,7S,10S)-N-cyclopentyl-10-[2-(2-cyclopropylpyrrolidin-1-yl)-2-oxoethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),4,15(19),16-tetraene-7-carboxamide with MolForge

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Related Compounds

(12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
CID 138550129
[(1R)-1-[[(2S,5S)-2-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 175639562
(7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide
CID 138550123
trans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid
CID 138550520
trans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate
CID 138550554
6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide
CID 4687231
1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
CID 110871787
(2R)-N-cycloheptyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95190248
5-oxo-N-[1-(3-phenylpropanoyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110820856
4-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 94637149
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone
CID 55339057
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-aminophenoxy)ethanone
CID 61028305

Frequently Asked Questions

What is the IUPAC name of (4E,7S,10S)-N-cyclopentyl-10-[2-(2-cyclopropylpyrrolidin-1-yl)-2-oxoethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),4,15(19),16-tetraene-7-carboxamide?
The IUPAC name of (4E,7S,10S)-N-cyclopentyl-10-[2-(2-cyclopropylpyrrolidin-1-yl)-2-oxoethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),4,15(19),16-tetraene-7-carboxamide (CID 138550219) is (4E,7S,10S)-N-cyclopentyl-10-[2-(2-cyclopropylpyrrolidin-1-yl)-2-oxoethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),4,15(19),16-tetraene-7-carboxamide.
What is the SMILES notation for (4E,7S,10S)-N-cyclopentyl-10-[2-(2-cyclopropylpyrrolidin-1-yl)-2-oxoethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),4,15(19),16-tetraene-7-carboxamide?
The canonical SMILES for (4E,7S,10S)-N-cyclopentyl-10-[2-(2-cyclopropylpyrrolidin-1-yl)-2-oxoethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),4,15(19),16-tetraene-7-carboxamide is O=C1CCc2cccc(c2)OC/C=C/C[C@@H](C(=O)NC2CCCC2)NC(=O)[C@H](CC(=O)N2CCCC2C2CC2)N1.
What is the InChIKey of (4E,7S,10S)-N-cyclopentyl-10-[2-(2-cyclopropylpyrrolidin-1-yl)-2-oxoethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),4,15(19),16-tetraene-7-carboxamide?
The InChIKey is FECCJWQAHIDLGP-LHVNNXLISA-N. The full InChI is InChI=1S/C31H42N4O5/c36-28-16-13-21-7-5-10-24(19-21)40-18-4-3-11-25(30(38)32-23-8-1-2-9-23)34-31(39)26(33-28)20-29(37)35-17-6-12-27(35)22-14-15-22/h3-5,7,10,19,22-23,25-27H,1-2,6,8-9,11-18,20H2,(H,32,38)(H,33,36)(H,34,39)/b4-3+/t25-,26-,27?/m0/s1.
What are the key properties of (4E,7S,10S)-N-cyclopentyl-10-[2-(2-cyclopropylpyrrolidin-1-yl)-2-oxoethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),4,15(19),16-tetraene-7-carboxamide?
(4E,7S,10S)-N-cyclopentyl-10-[2-(2-cyclopropylpyrrolidin-1-yl)-2-oxoethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),4,15(19),16-tetraene-7-carboxamide has a molecular weight of 550.70 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7S,10S)-N-cyclopentyl-10-[2-(2-cyclopropylpyrrolidin-1-yl)-2-oxoethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),4,15(19),16-tetraene-7-carboxamide is sourced from PubChem (CID 138550219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).