(11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide

C30H41N5O7 — CID 155510675

IUPAC(11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide
SMILESCOC[C@@H]1NC(=O)c2nccn2CCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIInChI=1S/C30H41N5O7/c1-30(20-42-30)25(36)22(17-21-11-7-6-8-12-21)32-28(38)24-19-41-16-10-5-3-4-9-14-35-15-13-31-26(35)29(39)34-23(18-40-2)27(37)33-24/h6-8,11-13,15,22-24H,3-5,9-10,14,16-20H2,1-2H3,(H,32,38)(H,33,37)(H,34,39)/t22-,23-,24-,30+/m0/s1
InChIKeyRVTSAXCVMGINLH-ZUHGBKBGSA-N
MW583.69 g/mol
LogP1.18
Rot. Bonds8

About (11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide

(11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide (PubChem CID 155510675) has the molecular formula C30H41N5O7 and a molecular weight of 583.69 g/mol. Its IUPAC name is (11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide.

Molecular Properties

Compound Name(11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide
PubChem CID155510675
Molecular FormulaC30H41N5O7
Molecular Weight583.69 g/mol
Exact Mass583.30
IUPAC Name(11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide
SMILESCOC[C@@H]1NC(=O)c2nccn2CCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIInChI=1S/C30H41N5O7/c1-30(20-42-30)25(36)22(17-21-11-7-6-8-12-21)32-28(38)24-19-41-16-10-5-3-4-9-14-35-15-13-31-26(35)29(39)34-23(18-40-2)27(37)33-24/h6-8,11-13,15,22-24H,3-5,9-10,14,16-20H2,1-2H3,(H,32,38)(H,33,37)(H,34,39)/t22-,23-,24-,30+/m0/s1
InChIKeyRVTSAXCVMGINLH-ZUHGBKBGSA-N
XLogP1.18
TPSA153.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide?
The IUPAC name of (11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide (CID 155510675) is (11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide.
What is the SMILES notation for (11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide?
The canonical SMILES for (11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide is COC[C@@H]1NC(=O)c2nccn2CCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O.
What is the InChIKey of (11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide?
The InChIKey is RVTSAXCVMGINLH-ZUHGBKBGSA-N. The full InChI is InChI=1S/C30H41N5O7/c1-30(20-42-30)25(36)22(17-21-11-7-6-8-12-21)32-28(38)24-19-41-16-10-5-3-4-9-14-35-15-13-31-26(35)29(39)34-23(18-40-2)27(37)33-24/h6-8,11-13,15,22-24H,3-5,9-10,14,16-20H2,1-2H3,(H,32,38)(H,33,37)(H,34,39)/t22-,23-,24-,30+/m0/s1.
What are the key properties of (11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide?
(11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide has a molecular weight of 583.69 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide is sourced from PubChem (CID 155510675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).