(3S,10R,13E,16S)-10-benzyl-6,6-dimethyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

C35H44N2O7 — CID 10579536

IUPAC(3S,10R,13E,16S)-10-benzyl-6,6-dimethyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILESCC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O
InChIInChI=1S/C35H44N2O7/c1-22(2)19-28-33(40)42-27(23(3)30-31(44-30)25-15-10-7-11-16-25)17-12-18-29(38)37-26(20-24-13-8-6-9-14-24)32(39)36-21-35(4,5)34(41)43-28/h6-16,18,22-23,26-28,30-31H,17,19-21H2,1-5H3,(H,36,39)(H,37,38)/b18-12+/t23-,26+,27-,28-,30+,31+/m0/s1
InChIKeyMBEBBBXADDEAHQ-MJYLLANYSA-N
MW604.74 g/mol
LogP4.46
Rot. Bonds7

About (3S,10R,13E,16S)-10-benzyl-6,6-dimethyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

(3S,10R,13E,16S)-10-benzyl-6,6-dimethyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (PubChem CID 10579536) has the molecular formula C35H44N2O7 and a molecular weight of 604.74 g/mol. Its IUPAC name is (3S,10R,13E,16S)-10-benzyl-6,6-dimethyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone.

Molecular Properties

Compound Name(3S,10R,13E,16S)-10-benzyl-6,6-dimethyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
PubChem CID10579536
Molecular FormulaC35H44N2O7
Molecular Weight604.74 g/mol
Exact Mass604.31
IUPAC Name(3S,10R,13E,16S)-10-benzyl-6,6-dimethyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILESCC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O
InChIInChI=1S/C35H44N2O7/c1-22(2)19-28-33(40)42-27(23(3)30-31(44-30)25-15-10-7-11-16-25)17-12-18-29(38)37-26(20-24-13-8-6-9-14-24)32(39)36-21-35(4,5)34(41)43-28/h6-16,18,22-23,26-28,30-31H,17,19-21H2,1-5H3,(H,36,39)(H,37,38)/b18-12+/t23-,26+,27-,28-,30+,31+/m0/s1
InChIKeyMBEBBBXADDEAHQ-MJYLLANYSA-N
XLogP4.46
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.74
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,10R,13E,16S)-10-benzyl-6,6-dimethyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cryptophycin B
CID 5468424
Arenastatin A
CID 9938734
Cryptophycin D
CID 10371453
(3S,10R,13E,16S)-10-[(4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-16-[(1S)-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
CID 11227467
(3S,10R,13E,16S)-10-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
CID 11319469
(3S,10R,13E,16S)-10-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
CID 11467616
(3S,10R,13E,16S)-10-[(3,4-dichlorophenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
CID 11490672
(3S,10R,13E,16S)-10-benzyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
CID 11753477
(3S,10R,13E,16S)-16-[(1S)-1-[(2R,3R)-3-(4-benzoylphenyl)oxiran-2-yl]ethyl]-10-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
CID 44377466
[(2R,5S,8R,14S,17R,20S,21S,22S,24E)-8-benzyl-14-[(2S)-butan-2-yl]-20-[(E)-but-2-en-2-yl]-5,7,10,17,21,25-hexamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl] benzoate
CID 71463187
(3S,10R,13E,16S)-10-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,9,12-trione
CID 145992761
4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-phenyl-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
CID 6476901

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13E,16S)-10-benzyl-6,6-dimethyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The IUPAC name of (3S,10R,13E,16S)-10-benzyl-6,6-dimethyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (CID 10579536) is (3S,10R,13E,16S)-10-benzyl-6,6-dimethyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone.
What is the SMILES notation for (3S,10R,13E,16S)-10-benzyl-6,6-dimethyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The canonical SMILES for (3S,10R,13E,16S)-10-benzyl-6,6-dimethyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone is CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O.
What is the InChIKey of (3S,10R,13E,16S)-10-benzyl-6,6-dimethyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The InChIKey is MBEBBBXADDEAHQ-MJYLLANYSA-N. The full InChI is InChI=1S/C35H44N2O7/c1-22(2)19-28-33(40)42-27(23(3)30-31(44-30)25-15-10-7-11-16-25)17-12-18-29(38)37-26(20-24-13-8-6-9-14-24)32(39)36-21-35(4,5)34(41)43-28/h6-16,18,22-23,26-28,30-31H,17,19-21H2,1-5H3,(H,36,39)(H,37,38)/b18-12+/t23-,26+,27-,28-,30+,31+/m0/s1.
What are the key properties of (3S,10R,13E,16S)-10-benzyl-6,6-dimethyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
(3S,10R,13E,16S)-10-benzyl-6,6-dimethyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone has a molecular weight of 604.74 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13E,16S)-10-benzyl-6,6-dimethyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone is sourced from PubChem (CID 10579536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).