(3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-3-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-4-oxobutanoic acid

C37H48N4O11 — CID 67223193

IUPAC(3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-3-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-4-oxobutanoic acid
SMILESCC(C)(O)CCOc1ccccc1N1CCO[C@H]([C@@H](CC(=O)O)C(=O)Nc2ccc(C#N)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C1=O
InChIInChI=1S/C37H48N4O11/c1-35(2,3)51-33(46)41(34(47)52-36(4,5)6)22-24-19-25(14-13-23(24)21-38)39-31(44)26(20-29(42)43)30-32(45)40(16-18-50-30)27-11-9-10-12-28(27)49-17-15-37(7,8)48/h9-14,19,26,30,48H,15-18,20,22H2,1-8H3,(H,39,44)(H,42,43)/t26-,30-/m1/s1
InChIKeyKKKCOUKBTAOPBX-PDDLMNHVSA-N
MW724.81 g/mol
LogP5.23
Rot. Bonds12

About (3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-3-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-4-oxobutanoic acid

(3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-3-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-4-oxobutanoic acid (PubChem CID 67223193) has the molecular formula C37H48N4O11 and a molecular weight of 724.81 g/mol. Its IUPAC name is (3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-3-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-3-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-4-oxobutanoic acid
PubChem CID67223193
Molecular FormulaC37H48N4O11
Molecular Weight724.81 g/mol
Exact Mass724.33
IUPAC Name(3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-3-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-4-oxobutanoic acid
SMILESCC(C)(O)CCOc1ccccc1N1CCO[C@H]([C@@H](CC(=O)O)C(=O)Nc2ccc(C#N)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C1=O
InChIInChI=1S/C37H48N4O11/c1-35(2,3)51-33(46)41(34(47)52-36(4,5)6)22-24-19-25(14-13-23(24)21-38)39-31(44)26(20-29(42)43)30-32(45)40(16-18-50-30)27-11-9-10-12-28(27)49-17-15-37(7,8)48/h9-14,19,26,30,48H,15-18,20,22H2,1-8H3,(H,39,44)(H,42,43)/t26-,30-/m1/s1
InChIKeyKKKCOUKBTAOPBX-PDDLMNHVSA-N
XLogP5.23
TPSA205.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.81
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-3-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

(3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-4-oxo-3-[(2R)-3-oxo-4-[2-(2-oxopiperidin-1-yl)phenyl]morpholin-2-yl]butanoic acid
CID 67222210
(2R)-N-[3-(aminomethyl)-4-cyanophenyl]-2-hydroxy-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 67032874
tert-butyl N-[[5-[[2-[4-[3-carbamoyl-2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]-2-cyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 67222124
tert-butyl N-[[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-4-(8-methyl-2-oxo-1H-quinolin-7-yl)-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 67221749
benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
CID 67221646
[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-7-yl)morpholin-2-yl]acetyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 67223467
methyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
CID 67222625
(2R)-N-(1-amino-2H-isoindol-5-yl)-2-hydroxy-2-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide
CID 123292220
[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(pyrrolidine-1-carbonyl)phenyl]morpholin-2-yl]ethyl] acetate
CID 67222212
tert-butyl N-[[2-cyano-5-[[2-hydroxy-2-[4-[3-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123809182
tert-butyl N-[[2-cyano-5-[[(2R)-2-[(2R)-4-[3-(cyclopropylmethyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 67033162
(2R)-2-acetyloxy-2-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-3,3-dimethylbutanoic acid
CID 67222238

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-3-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-3-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-4-oxobutanoic acid (CID 67223193) is (3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-3-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-3-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-3-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-4-oxobutanoic acid is CC(C)(O)CCOc1ccccc1N1CCO[C@H]([C@@H](CC(=O)O)C(=O)Nc2ccc(C#N)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C1=O.
What is the InChIKey of (3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-3-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-4-oxobutanoic acid?
The InChIKey is KKKCOUKBTAOPBX-PDDLMNHVSA-N. The full InChI is InChI=1S/C37H48N4O11/c1-35(2,3)51-33(46)41(34(47)52-36(4,5)6)22-24-19-25(14-13-23(24)21-38)39-31(44)26(20-29(42)43)30-32(45)40(16-18-50-30)27-11-9-10-12-28(27)49-17-15-37(7,8)48/h9-14,19,26,30,48H,15-18,20,22H2,1-8H3,(H,39,44)(H,42,43)/t26-,30-/m1/s1.
What are the key properties of (3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-3-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-4-oxobutanoic acid?
(3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-3-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-4-oxobutanoic acid has a molecular weight of 724.81 g/mol, XLogP of 5.23, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-3-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 67223193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).