(10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14,17-tetrazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide

C29H39N5O7 — CID 155510759

IUPAC(10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14,17-tetrazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide
SMILESCOC[C@@H]1NC(=O)c2nccn2CCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIInChI=1S/C29H39N5O7/c1-29(19-41-29)24(35)21(16-20-10-6-5-7-11-20)31-27(37)23-18-40-15-9-4-3-8-13-34-14-12-30-25(34)28(38)33-22(17-39-2)26(36)32-23/h5-7,10-12,14,21-23H,3-4,8-9,13,15-19H2,1-2H3,(H,31,37)(H,32,36)(H,33,38)/t21-,22-,23-,29+/m0/s1
InChIKeyJHQUXVGWWDAOIF-FSDPBTBWSA-N
MW569.66 g/mol
LogP0.79
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-1,11,14,17-tetrazabicyclo[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-1,11,14,17-tetrazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide (PubChem CID 155510759) has the molecular formula C29H39N5O7 and a molecular weight of 569.66 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-1,11,14,17-tetrazabicyclo[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-1,11,14,17-tetrazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide
PubChem CID155510759
Molecular FormulaC29H39N5O7
Molecular Weight569.66 g/mol
Exact Mass569.28
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-1,11,14,17-tetrazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide
SMILESCOC[C@@H]1NC(=O)c2nccn2CCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIInChI=1S/C29H39N5O7/c1-29(19-41-29)24(35)21(16-20-10-6-5-7-11-20)31-27(37)23-18-40-15-9-4-3-8-13-34-14-12-30-25(34)28(38)33-22(17-39-2)26(36)32-23/h5-7,10-12,14,21-23H,3-4,8-9,13,15-19H2,1-2H3,(H,31,37)(H,32,36)(H,33,38)/t21-,22-,23-,29+/m0/s1
InChIKeyJHQUXVGWWDAOIF-FSDPBTBWSA-N
XLogP0.79
TPSA153.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-1,11,14,17-tetrazabicyclo[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-1,11,14,17-tetrazabicyclo[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-1,11,14,17-tetrazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide (CID 155510759) is (10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14,17-tetrazabicyclo[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-1,11,14,17-tetrazabicyclo[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-1,11,14,17-tetrazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide is COC[C@@H]1NC(=O)c2nccn2CCCCCCOC[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-1,11,14,17-tetrazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide?
The InChIKey is JHQUXVGWWDAOIF-FSDPBTBWSA-N. The full InChI is InChI=1S/C29H39N5O7/c1-29(19-41-29)24(35)21(16-20-10-6-5-7-11-20)31-27(37)23-18-40-15-9-4-3-8-13-34-14-12-30-25(34)28(38)33-22(17-39-2)26(36)32-23/h5-7,10-12,14,21-23H,3-4,8-9,13,15-19H2,1-2H3,(H,31,37)(H,32,36)(H,33,38)/t21-,22-,23-,29+/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-1,11,14,17-tetrazabicyclo[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-1,11,14,17-tetrazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide has a molecular weight of 569.66 g/mol, XLogP of 0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-1,11,14,17-tetrazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide is sourced from PubChem (CID 155510759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).