(11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2-oxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide

C33H43N3O7 — CID 155548281

IUPAC(11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2-oxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide
SMILESCOC[C@@H]1NC(=O)c2ccccc2OCCCCCCCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIInChI=1S/C33H43N3O7/c1-33(22-43-33)29(37)26(20-23-14-8-7-9-15-23)35-31(39)25-17-10-5-3-4-6-13-19-42-28-18-12-11-16-24(28)30(38)36-27(21-41-2)32(40)34-25/h7-9,11-12,14-16,18,25-27H,3-6,10,13,17,19-22H2,1-2H3,(H,34,40)(H,35,39)(H,36,38)/t25-,26-,27-,33+/m0/s1
InChIKeyZHOFFPGPBZWVDS-CLFOAKAGSA-N
MW593.72 g/mol
LogP3.12
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-oxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-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-oxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide (PubChem CID 155548281) has the molecular formula C33H43N3O7 and a molecular weight of 593.72 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-oxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-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-oxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide
PubChem CID155548281
Molecular FormulaC33H43N3O7
Molecular Weight593.72 g/mol
Exact Mass593.31
IUPAC Name(11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2-oxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide
SMILESCOC[C@@H]1NC(=O)c2ccccc2OCCCCCCCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIInChI=1S/C33H43N3O7/c1-33(22-43-33)29(37)26(20-23-14-8-7-9-15-23)35-31(39)25-17-10-5-3-4-6-13-19-42-28-18-12-11-16-24(28)30(38)36-27(21-41-2)32(40)34-25/h7-9,11-12,14-16,18,25-27H,3-6,10,13,17,19-22H2,1-2H3,(H,34,40)(H,35,39)(H,36,38)/t25-,26-,27-,33+/m0/s1
InChIKeyZHOFFPGPBZWVDS-CLFOAKAGSA-N
XLogP3.12
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.72
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-2-oxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide with MolForge

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Related Compounds

(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
(2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 42638784
[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen
CID 144576375
benzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate
CID 59217778
(11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998874
2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 59499460
N-[2-[[2-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]oxane-4-carboxamide
CID 144719335
(4S,10S,13S)-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,11-trioxo-15,20-dioxa-3,6-diazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-13-carboxamide
CID 158795396
(11S,15S)-11-benzyl-N-cyclopentyl-9-methyl-10,13,17-trioxo-2-oxa-9,12,16-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 155998890
(7S,11S)-7-benzyl-5-ethyl-6,9,13-trioxo-N-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133080480
methyl 3-phenyl-2-(piperidine-2-carbonylamino)propanoate;hydrochloride
CID 119290974
(11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
CID 155998971

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-oxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-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-oxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide (CID 155548281) is (11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2-oxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-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-oxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-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-oxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide is COC[C@@H]1NC(=O)c2ccccc2OCCCCCCCC[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-oxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide?
The InChIKey is ZHOFFPGPBZWVDS-CLFOAKAGSA-N. The full InChI is InChI=1S/C33H43N3O7/c1-33(22-43-33)29(37)26(20-23-14-8-7-9-15-23)35-31(39)25-17-10-5-3-4-6-13-19-42-28-18-12-11-16-24(28)30(38)36-27(21-41-2)32(40)34-25/h7-9,11-12,14-16,18,25-27H,3-6,10,13,17,19-22H2,1-2H3,(H,34,40)(H,35,39)(H,36,38)/t25-,26-,27-,33+/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-oxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-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-oxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide has a molecular weight of 593.72 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-oxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide is sourced from PubChem (CID 155548281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).