(7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide

C34H44N4O5 — CID 165378370

IUPAC(7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
SMILESO=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C34H44N4O5/c39-31-17-9-20-38(31)30-23-25-12-8-15-27(22-25)43-21-7-6-16-28(32(40)35-26-13-4-5-14-26)36-33(41)29(37-34(30)42)19-18-24-10-2-1-3-11-24/h1-3,8,10-12,15,22,26,28-30H,4-7,9,13-14,16-21,23H2,(H,35,40)(H,36,41)(H,37,42)/t28-,29-,30-/m0/s1
InChIKeyKQBQKSGCGXCPPX-DTXPUJKBSA-N
MW588.75 g/mol
LogP3.44
Rot. Bonds6

About (7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide

(7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (PubChem CID 165378370) has the molecular formula C34H44N4O5 and a molecular weight of 588.75 g/mol. Its IUPAC name is (7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide.

Molecular Properties

Compound Name(7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
PubChem CID165378370
Molecular FormulaC34H44N4O5
Molecular Weight588.75 g/mol
Exact Mass588.33
IUPAC Name(7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
SMILESO=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C34H44N4O5/c39-31-17-9-20-38(31)30-23-25-12-8-15-27(22-25)43-21-7-6-16-28(32(40)35-26-13-4-5-14-26)36-33(41)29(37-34(30)42)19-18-24-10-2-1-3-11-24/h1-3,8,10-12,15,22,26,28-30H,4-7,9,13-14,16-21,23H2,(H,35,40)(H,36,41)(H,37,42)/t28-,29-,30-/m0/s1
InChIKeyKQBQKSGCGXCPPX-DTXPUJKBSA-N
XLogP3.44
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.75
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The IUPAC name of (7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (CID 165378370) is (7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide.
What is the SMILES notation for (7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The canonical SMILES for (7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide is O=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1.
What is the InChIKey of (7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The InChIKey is KQBQKSGCGXCPPX-DTXPUJKBSA-N. The full InChI is InChI=1S/C34H44N4O5/c39-31-17-9-20-38(31)30-23-25-12-8-15-27(22-25)43-21-7-6-16-28(32(40)35-26-13-4-5-14-26)36-33(41)29(37-34(30)42)19-18-24-10-2-1-3-11-24/h1-3,8,10-12,15,22,26,28-30H,4-7,9,13-14,16-21,23H2,(H,35,40)(H,36,41)(H,37,42)/t28-,29-,30-/m0/s1.
What are the key properties of (7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
(7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide has a molecular weight of 588.75 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide is sourced from PubChem (CID 165378370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).