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

C33H42N4O6 — CID 138550560

IUPAC(7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(phenoxymethyl)-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](COc2ccccc2)C(=O)N1
InChIInChI=1S/C33H42N4O6/c38-30-17-9-18-37(30)29-21-23-10-8-15-26(20-23)42-19-7-6-16-27(31(39)34-24-11-4-5-12-24)35-32(40)28(36-33(29)41)22-43-25-13-2-1-3-14-25/h1-3,8,10,13-15,20,24,27-29H,4-7,9,11-12,16-19,21-22H2,(H,34,39)(H,35,40)(H,36,41)/t27-,28-,29-/m0/s1
InChIKeySRYMKGGHZKBXNG-AWCRTANDSA-N
MW590.72 g/mol
LogP2.89
Rot. Bonds6

About (7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(phenoxymethyl)-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-(phenoxymethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (PubChem CID 138550560) has the molecular formula C33H42N4O6 and a molecular weight of 590.72 g/mol. Its IUPAC name is (7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(phenoxymethyl)-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-(phenoxymethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
PubChem CID138550560
Molecular FormulaC33H42N4O6
Molecular Weight590.72 g/mol
Exact Mass590.31
IUPAC Name(7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(phenoxymethyl)-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](COc2ccccc2)C(=O)N1
InChIInChI=1S/C33H42N4O6/c38-30-17-9-18-37(30)29-21-23-10-8-15-26(20-23)42-19-7-6-16-27(31(39)34-24-11-4-5-12-24)35-32(40)28(36-33(29)41)22-43-25-13-2-1-3-14-25/h1-3,8,10,13-15,20,24,27-29H,4-7,9,11-12,16-19,21-22H2,(H,34,39)(H,35,40)(H,36,41)/t27-,28-,29-/m0/s1
InChIKeySRYMKGGHZKBXNG-AWCRTANDSA-N
XLogP2.89
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.72
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(phenoxymethyl)-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-(phenoxymethyl)-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-(phenoxymethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (CID 138550560) is (7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(phenoxymethyl)-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-(phenoxymethyl)-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-(phenoxymethyl)-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](COc2ccccc2)C(=O)N1.
What is the InChIKey of (7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(phenoxymethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The InChIKey is SRYMKGGHZKBXNG-AWCRTANDSA-N. The full InChI is InChI=1S/C33H42N4O6/c38-30-17-9-18-37(30)29-21-23-10-8-15-26(20-23)42-19-7-6-16-27(31(39)34-24-11-4-5-12-24)35-32(40)28(36-33(29)41)22-43-25-13-2-1-3-14-25/h1-3,8,10,13-15,20,24,27-29H,4-7,9,11-12,16-19,21-22H2,(H,34,39)(H,35,40)(H,36,41)/t27-,28-,29-/m0/s1.
What are the key properties of (7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(phenoxymethyl)-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-(phenoxymethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide has a molecular weight of 590.72 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-(phenoxymethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide is sourced from PubChem (CID 138550560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).