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

C30H42N4O8 — CID 155532346

IUPAC(10S,13S,16S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,12,15-trioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadecane-10-carboxamide
SMILESCOC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIInChI=1S/C30H42N4O8/c1-30(19-42-30)26(36)21(16-20-10-5-3-6-11-20)31-28(38)23-18-41-15-8-4-7-13-25(35)34-14-9-12-24(34)29(39)33-22(17-40-2)27(37)32-23/h3,5-6,10-11,21-24H,4,7-9,12-19H2,1-2H3,(H,31,38)(H,32,37)(H,33,39)/t21-,22-,23-,24-,30+/m0/s1
InChIKeyKTLSYMGAAYNREF-ZKJUIWOMSA-N
MW586.69 g/mol
LogP0.27
Rot. Bonds8

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

(10S,13S,16S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,12,15-trioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadecane-10-carboxamide (PubChem CID 155532346) has the molecular formula C30H42N4O8 and a molecular weight of 586.69 g/mol. Its IUPAC name is (10S,13S,16S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,12,15-trioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadecane-10-carboxamide.

Molecular Properties

Compound Name(10S,13S,16S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,12,15-trioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadecane-10-carboxamide
PubChem CID155532346
Molecular FormulaC30H42N4O8
Molecular Weight586.69 g/mol
Exact Mass586.30
IUPAC Name(10S,13S,16S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,12,15-trioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadecane-10-carboxamide
SMILESCOC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIInChI=1S/C30H42N4O8/c1-30(19-42-30)26(36)21(16-20-10-5-3-6-11-20)31-28(38)23-18-41-15-8-4-7-13-25(35)34-14-9-12-24(34)29(39)33-22(17-40-2)27(37)32-23/h3,5-6,10-11,21-24H,4,7-9,12-19H2,1-2H3,(H,31,38)(H,32,37)(H,33,39)/t21-,22-,23-,24-,30+/m0/s1
InChIKeyKTLSYMGAAYNREF-ZKJUIWOMSA-N
XLogP0.27
TPSA155.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (10S,13S,16S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,12,15-trioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadecane-10-carboxamide?
The IUPAC name of (10S,13S,16S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,12,15-trioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadecane-10-carboxamide (CID 155532346) is (10S,13S,16S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,12,15-trioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadecane-10-carboxamide.
What is the SMILES notation for (10S,13S,16S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,12,15-trioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadecane-10-carboxamide?
The canonical SMILES for (10S,13S,16S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,12,15-trioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadecane-10-carboxamide is COC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O.
What is the InChIKey of (10S,13S,16S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,12,15-trioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadecane-10-carboxamide?
The InChIKey is KTLSYMGAAYNREF-ZKJUIWOMSA-N. The full InChI is InChI=1S/C30H42N4O8/c1-30(19-42-30)26(36)21(16-20-10-5-3-6-11-20)31-28(38)23-18-41-15-8-4-7-13-25(35)34-14-9-12-24(34)29(39)33-22(17-40-2)27(37)32-23/h3,5-6,10-11,21-24H,4,7-9,12-19H2,1-2H3,(H,31,38)(H,32,37)(H,33,39)/t21-,22-,23-,24-,30+/m0/s1.
What are the key properties of (10S,13S,16S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,12,15-trioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadecane-10-carboxamide?
(10S,13S,16S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,12,15-trioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadecane-10-carboxamide has a molecular weight of 586.69 g/mol, XLogP of 0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,16S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,12,15-trioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadecane-10-carboxamide is sourced from PubChem (CID 155532346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).