(10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide

C30H40N4O7 — CID 155519323

IUPAC(10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide
SMILESCOC[C@@H]1NC(=O)c2cccn2CCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIInChI=1S/C30H40N4O7/c1-30(20-41-30)26(35)22(17-21-11-6-5-7-12-21)31-28(37)24-19-40-16-9-4-3-8-14-34-15-10-13-25(34)29(38)33-23(18-39-2)27(36)32-24/h5-7,10-13,15,22-24H,3-4,8-9,14,16-20H2,1-2H3,(H,31,37)(H,32,36)(H,33,38)/t22-,23-,24-,30+/m0/s1
InChIKeyWKPZBHKCSNXECQ-ZUHGBKBGSA-N
MW568.67 g/mol
LogP1.39
Rot. Bonds8

About (10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide

(10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide (PubChem CID 155519323) has the molecular formula C30H40N4O7 and a molecular weight of 568.67 g/mol. Its IUPAC name is (10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide.

Molecular Properties

Compound Name(10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide
PubChem CID155519323
Molecular FormulaC30H40N4O7
Molecular Weight568.67 g/mol
Exact Mass568.29
IUPAC Name(10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide
SMILESCOC[C@@H]1NC(=O)c2cccn2CCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIInChI=1S/C30H40N4O7/c1-30(20-41-30)26(35)22(17-21-11-6-5-7-12-21)31-28(37)24-19-40-16-9-4-3-8-14-34-15-10-13-25(34)29(38)33-23(18-39-2)27(36)32-24/h5-7,10-13,15,22-24H,3-4,8-9,14,16-20H2,1-2H3,(H,31,37)(H,32,36)(H,33,38)/t22-,23-,24-,30+/m0/s1
InChIKeyWKPZBHKCSNXECQ-ZUHGBKBGSA-N
XLogP1.39
TPSA140.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide?
The IUPAC name of (10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide (CID 155519323) is (10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide.
What is the SMILES notation for (10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide?
The canonical SMILES for (10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide is COC[C@@H]1NC(=O)c2cccn2CCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O.
What is the InChIKey of (10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide?
The InChIKey is WKPZBHKCSNXECQ-ZUHGBKBGSA-N. The full InChI is InChI=1S/C30H40N4O7/c1-30(20-41-30)26(35)22(17-21-11-6-5-7-12-21)31-28(37)24-19-40-16-9-4-3-8-14-34-15-10-13-25(34)29(38)33-23(18-39-2)27(36)32-24/h5-7,10-13,15,22-24H,3-4,8-9,14,16-20H2,1-2H3,(H,31,37)(H,32,36)(H,33,38)/t22-,23-,24-,30+/m0/s1.
What are the key properties of (10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide?
(10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide has a molecular weight of 568.67 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide is sourced from PubChem (CID 155519323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).