(2S)-2-[[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(2,3,4-trimethoxyphenyl)methyl]hexanoyl]amino]-3-methylbutanoic acid

C32H46N2O9 — CID 155321669

IUPAC(2S)-2-[[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(2,3,4-trimethoxyphenyl)methyl]hexanoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(CC(CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)C)c(OC)c1OC
InChIInChI=1S/C32H46N2O9/c1-19(2)26(30(37)38)34-29(36)22(17-21-14-15-25(40-6)28(42-8)27(21)41-7)18-24(35)23(16-20-12-10-9-11-13-20)33-31(39)43-32(3,4)5/h9-15,19,22-24,26,35H,16-18H2,1-8H3,(H,33,39)(H,34,36)(H,37,38)/t22?,23?,24?,26-/m0/s1
InChIKeyNCGXXTZYRFWKOX-WCINTBDISA-N
MW602.73 g/mol
LogP3.98
Rot. Bonds15

About (2S)-2-[[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(2,3,4-trimethoxyphenyl)methyl]hexanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(2,3,4-trimethoxyphenyl)methyl]hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 155321669) has the molecular formula C32H46N2O9 and a molecular weight of 602.73 g/mol. Its IUPAC name is (2S)-2-[[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(2,3,4-trimethoxyphenyl)methyl]hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(2,3,4-trimethoxyphenyl)methyl]hexanoyl]amino]-3-methylbutanoic acid
PubChem CID155321669
Molecular FormulaC32H46N2O9
Molecular Weight602.73 g/mol
Exact Mass602.32
IUPAC Name(2S)-2-[[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(2,3,4-trimethoxyphenyl)methyl]hexanoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(CC(CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)C)c(OC)c1OC
InChIInChI=1S/C32H46N2O9/c1-19(2)26(30(37)38)34-29(36)22(17-21-14-15-25(40-6)28(42-8)27(21)41-7)18-24(35)23(16-20-12-10-9-11-13-20)33-31(39)43-32(3,4)5/h9-15,19,22-24,26,35H,16-18H2,1-8H3,(H,33,39)(H,34,36)(H,37,38)/t22?,23?,24?,26-/m0/s1
InChIKeyNCGXXTZYRFWKOX-WCINTBDISA-N
XLogP3.98
TPSA152.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.73
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(2,3,4-trimethoxyphenyl)methyl]hexanoyl]amino]-3-methylbutanoic acid 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

4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 21221103
tert-butyl N-[(2S,3S,5R)-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048025
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479271
tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875108
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[(2S,3R,5S)-5-benzyl-6-[[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875144
tert-butyl N-[5-benzyl-3-hydroxy-6-[[3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875141
(2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid
CID 70077778
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479288
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S,3S)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 15693472
tert-butyl N-[(2S,3R)-6-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 134692744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(2,3,4-trimethoxyphenyl)methyl]hexanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(2,3,4-trimethoxyphenyl)methyl]hexanoyl]amino]-3-methylbutanoic acid (CID 155321669) is (2S)-2-[[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(2,3,4-trimethoxyphenyl)methyl]hexanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(2,3,4-trimethoxyphenyl)methyl]hexanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(2,3,4-trimethoxyphenyl)methyl]hexanoyl]amino]-3-methylbutanoic acid is COc1ccc(CC(CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)C)c(OC)c1OC.
What is the InChIKey of (2S)-2-[[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(2,3,4-trimethoxyphenyl)methyl]hexanoyl]amino]-3-methylbutanoic acid?
The InChIKey is NCGXXTZYRFWKOX-WCINTBDISA-N. The full InChI is InChI=1S/C32H46N2O9/c1-19(2)26(30(37)38)34-29(36)22(17-21-14-15-25(40-6)28(42-8)27(21)41-7)18-24(35)23(16-20-12-10-9-11-13-20)33-31(39)43-32(3,4)5/h9-15,19,22-24,26,35H,16-18H2,1-8H3,(H,33,39)(H,34,36)(H,37,38)/t22?,23?,24?,26-/m0/s1.
What are the key properties of (2S)-2-[[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(2,3,4-trimethoxyphenyl)methyl]hexanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(2,3,4-trimethoxyphenyl)methyl]hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 602.73 g/mol, XLogP of 3.98, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(2,3,4-trimethoxyphenyl)methyl]hexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 155321669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).