(11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15,18-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide

C31H40N4O8 — CID 155517229

IUPAC(11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15,18-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide
SMILESCOC[C@@H]1NC(=O)c2ncccc2OCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIInChI=1S/C31H40N4O8/c1-31(20-43-31)27(36)22(17-21-11-6-5-7-12-21)33-29(38)24-19-41-15-8-3-4-9-16-42-25-13-10-14-32-26(25)30(39)35-23(18-40-2)28(37)34-24/h5-7,10-14,22-24H,3-4,8-9,15-20H2,1-2H3,(H,33,38)(H,34,37)(H,35,39)/t22-,23-,24-,31+/m0/s1
InChIKeyGIWMBNJSKPDNTG-ILSPQUDCSA-N
MW596.68 g/mol
LogP1.37
Rot. Bonds8

About (11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15,18-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide

(11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15,18-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide (PubChem CID 155517229) has the molecular formula C31H40N4O8 and a molecular weight of 596.68 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-2,9-dioxa-12,15,18-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-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-2,9-dioxa-12,15,18-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide
PubChem CID155517229
Molecular FormulaC31H40N4O8
Molecular Weight596.68 g/mol
Exact Mass596.28
IUPAC Name(11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15,18-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide
SMILESCOC[C@@H]1NC(=O)c2ncccc2OCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIInChI=1S/C31H40N4O8/c1-31(20-43-31)27(36)22(17-21-11-6-5-7-12-21)33-29(38)24-19-41-15-8-3-4-9-16-42-25-13-10-14-32-26(25)30(39)35-23(18-40-2)28(37)34-24/h5-7,10-14,22-24H,3-4,8-9,15-20H2,1-2H3,(H,33,38)(H,34,37)(H,35,39)/t22-,23-,24-,31+/m0/s1
InChIKeyGIWMBNJSKPDNTG-ILSPQUDCSA-N
XLogP1.37
TPSA157.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-2,9-dioxa-12,15,18-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-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-2,9-dioxa-12,15,18-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide (CID 155517229) is (11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15,18-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-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-2,9-dioxa-12,15,18-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-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-2,9-dioxa-12,15,18-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide is COC[C@@H]1NC(=O)c2ncccc2OCCCCCCOC[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-2,9-dioxa-12,15,18-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide?
The InChIKey is GIWMBNJSKPDNTG-ILSPQUDCSA-N. The full InChI is InChI=1S/C31H40N4O8/c1-31(20-43-31)27(36)22(17-21-11-6-5-7-12-21)33-29(38)24-19-41-15-8-3-4-9-16-42-25-13-10-14-32-26(25)30(39)35-23(18-40-2)28(37)34-24/h5-7,10-14,22-24H,3-4,8-9,15-20H2,1-2H3,(H,33,38)(H,34,37)(H,35,39)/t22-,23-,24-,31+/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-2,9-dioxa-12,15,18-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide?
(11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15,18-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide has a molecular weight of 596.68 g/mol, XLogP of 1.37, 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-2,9-dioxa-12,15,18-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide is sourced from PubChem (CID 155517229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).