(2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

C36H52N4O8 — CID 118293222

IUPAC(2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC[C@H](C)C(NC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1ccccc1OC)C(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C36H52N4O8/c1-8-23(6)33(35(45)40-32(22(4)5)36(46)47)39-30(43)20-27(41)26(18-24-14-10-9-11-15-24)37-34(44)31(21(2)3)38-29(42)19-25-16-12-13-17-28(25)48-7/h9-17,21-23,26-27,31-33,41H,8,18-20H2,1-7H3,(H,37,44)(H,38,42)(H,39,43)(H,40,45)(H,46,47)/t23-,26?,27?,31-,32-,33?/m0/s1
InChIKeyVETHMELLZIGFBS-ANPGSTAJSA-N
MW668.83 g/mol
LogP2.61
Rot. Bonds19

About (2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 118293222) has the molecular formula C36H52N4O8 and a molecular weight of 668.83 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID118293222
Molecular FormulaC36H52N4O8
Molecular Weight668.83 g/mol
Exact Mass668.38
IUPAC Name(2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC[C@H](C)C(NC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1ccccc1OC)C(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C36H52N4O8/c1-8-23(6)33(35(45)40-32(22(4)5)36(46)47)39-30(43)20-27(41)26(18-24-14-10-9-11-15-24)37-34(44)31(21(2)3)38-29(42)19-25-16-12-13-17-28(25)48-7/h9-17,21-23,26-27,31-33,41H,8,18-20H2,1-7H3,(H,37,44)(H,38,42)(H,39,43)(H,40,45)(H,46,47)/t23-,26?,27?,31-,32-,33?/m0/s1
InChIKeyVETHMELLZIGFBS-ANPGSTAJSA-N
XLogP2.61
TPSA183.16 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 52.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]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

(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 73053973
2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 129035639
2-[[2-[[3-hydroxy-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 123807497
benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 129035635
(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide
CID 73055375
(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 73056859
(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 126689505
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 73058337
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 72734523
(2S)-2-[[(2S,3S)-2-[[3-amino-4-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 122447454
2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[3-methyl-2-[[2-(2,4,5-trifluoro-3-methoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 121342189
(2S)-2-[[(2S,3S)-2-[[(4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 140717989

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (CID 118293222) is (2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is CC[C@H](C)C(NC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1ccccc1OC)C(C)C)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is VETHMELLZIGFBS-ANPGSTAJSA-N. The full InChI is InChI=1S/C36H52N4O8/c1-8-23(6)33(35(45)40-32(22(4)5)36(46)47)39-30(43)20-27(41)26(18-24-14-10-9-11-15-24)37-34(44)31(21(2)3)38-29(42)19-25-16-12-13-17-28(25)48-7/h9-17,21-23,26-27,31-33,41H,8,18-20H2,1-7H3,(H,37,44)(H,38,42)(H,39,43)(H,40,45)(H,46,47)/t23-,26?,27?,31-,32-,33?/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 668.83 g/mol, XLogP of 2.61, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 118293222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).