(7S,10S,13S)-N-(cyclopropylmethyl)-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

C33H42N4O5 — CID 165378346

IUPAC(7S,10S,13S)-N-(cyclopropylmethyl)-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(NCC1CC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C33H42N4O5/c38-30-13-7-18-37(30)29-21-25-10-6-11-26(20-25)42-19-5-4-12-27(31(39)34-22-24-14-15-24)35-32(40)28(36-33(29)41)17-16-23-8-2-1-3-9-23/h1-3,6,8-11,20,24,27-29H,4-5,7,12-19,21-22H2,(H,34,39)(H,35,40)(H,36,41)/t27-,28-,29-/m0/s1
InChIKeyQVCQIHDORLVVRW-AWCRTANDSA-N
MW574.72 g/mol
LogP2.91
Rot. Bonds7

About (7S,10S,13S)-N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 165378346) has the molecular formula C33H42N4O5 and a molecular weight of 574.72 g/mol. Its IUPAC name is (7S,10S,13S)-N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 CID165378346
Molecular FormulaC33H42N4O5
Molecular Weight574.72 g/mol
Exact Mass574.32
IUPAC Name(7S,10S,13S)-N-(cyclopropylmethyl)-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(NCC1CC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C33H42N4O5/c38-30-13-7-18-37(30)29-21-25-10-6-11-26(20-25)42-19-5-4-12-27(31(39)34-22-24-14-15-24)35-32(40)28(36-33(29)41)17-16-23-8-2-1-3-9-23/h1-3,6,8-11,20,24,27-29H,4-5,7,12-19,21-22H2,(H,34,39)(H,35,40)(H,36,41)/t27-,28-,29-/m0/s1
InChIKeyQVCQIHDORLVVRW-AWCRTANDSA-N
XLogP2.91
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7S,10S,13S)-N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 165378346) is (7S,10S,13S)-N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(NCC1CC1)[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-(cyclopropylmethyl)-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 QVCQIHDORLVVRW-AWCRTANDSA-N. The full InChI is InChI=1S/C33H42N4O5/c38-30-13-7-18-37(30)29-21-25-10-6-11-26(20-25)42-19-5-4-12-27(31(39)34-22-24-14-15-24)35-32(40)28(36-33(29)41)17-16-23-8-2-1-3-9-23/h1-3,6,8-11,20,24,27-29H,4-5,7,12-19,21-22H2,(H,34,39)(H,35,40)(H,36,41)/t27-,28-,29-/m0/s1.
What are the key properties of (7S,10S,13S)-N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 574.72 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S,13S)-N-(cyclopropylmethyl)-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 165378346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).