(7S,10S,13S)-N-[(1-methylpyrazol-4-yl)methyl]-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

C34H42N6O5 — CID 165378292

IUPAC(7S,10S,13S)-N-[(1-methylpyrazol-4-yl)methyl]-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
SMILESCn1cc(CNC(=O)[C@@H]2CCCCOc3cccc(c3)C[C@H](N3CCCC3=O)C(=O)N[C@@H](CCc3ccccc3)C(=O)N2)cn1
InChIInChI=1S/C34H42N6O5/c1-39-23-26(22-36-39)21-35-32(42)28-13-5-6-18-45-27-12-7-11-25(19-27)20-30(40-17-8-14-31(40)41)34(44)38-29(33(43)37-28)16-15-24-9-3-2-4-10-24/h2-4,7,9-12,19,22-23,28-30H,5-6,8,13-18,20-21H2,1H3,(H,35,42)(H,37,43)(H,38,44)/t28-,29-,30-/m0/s1
InChIKeyXRNVFDRPLFAKMK-DTXPUJKBSA-N
MW614.75 g/mol
LogP2.44
Rot. Bonds7

About (7S,10S,13S)-N-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-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 165378292) has the molecular formula C34H42N6O5 and a molecular weight of 614.75 g/mol. Its IUPAC name is (7S,10S,13S)-N-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-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 CID165378292
Molecular FormulaC34H42N6O5
Molecular Weight614.75 g/mol
Exact Mass614.32
IUPAC Name(7S,10S,13S)-N-[(1-methylpyrazol-4-yl)methyl]-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
SMILESCn1cc(CNC(=O)[C@@H]2CCCCOc3cccc(c3)C[C@H](N3CCCC3=O)C(=O)N[C@@H](CCc3ccccc3)C(=O)N2)cn1
InChIInChI=1S/C34H42N6O5/c1-39-23-26(22-36-39)21-35-32(42)28-13-5-6-18-45-27-12-7-11-25(19-27)20-30(40-17-8-14-31(40)41)34(44)38-29(33(43)37-28)16-15-24-9-3-2-4-10-24/h2-4,7,9-12,19,22-23,28-30H,5-6,8,13-18,20-21H2,1H3,(H,35,42)(H,37,43)(H,38,44)/t28-,29-,30-/m0/s1
InChIKeyXRNVFDRPLFAKMK-DTXPUJKBSA-N
XLogP2.44
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.75
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (7S,10S,13S)-N-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-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 165378292) is (7S,10S,13S)-N-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-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 Cn1cc(CNC(=O)[C@@H]2CCCCOc3cccc(c3)C[C@H](N3CCCC3=O)C(=O)N[C@@H](CCc3ccccc3)C(=O)N2)cn1.
What is the InChIKey of (7S,10S,13S)-N-[(1-methylpyrazol-4-yl)methyl]-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 XRNVFDRPLFAKMK-DTXPUJKBSA-N. The full InChI is InChI=1S/C34H42N6O5/c1-39-23-26(22-36-39)21-35-32(42)28-13-5-6-18-45-27-12-7-11-25(19-27)20-30(40-17-8-14-31(40)41)34(44)38-29(33(43)37-28)16-15-24-9-3-2-4-10-24/h2-4,7,9-12,19,22-23,28-30H,5-6,8,13-18,20-21H2,1H3,(H,35,42)(H,37,43)(H,38,44)/t28-,29-,30-/m0/s1.
What are the key properties of (7S,10S,13S)-N-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-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 614.75 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S,13S)-N-[(1-methylpyrazol-4-yl)methyl]-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 165378292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).