(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide

C31H52N6O6 — CID 175961373

IUPAC(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
SMILESCCCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC
InChIInChI=1S/C31H52N6O6/c1-8-9-10-24(35-28(40)23(32)15-18(2)3)30(42)37-25(16-19(4)5)31(43)34-20(6)27(39)36-26(29(41)33-7)17-21-11-13-22(38)14-12-21/h11-14,18-20,23-26,38H,8-10,15-17,32H2,1-7H3,(H,33,41)(H,34,43)(H,35,40)(H,36,39)(H,37,42)/t20-,23-,24-,25-,26-/m0/s1
InChIKeyICUDNPGPOGYKBE-REVLRCOSSA-N
MW604.79 g/mol
LogP1.25
Rot. Bonds18

About (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide

(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide (PubChem CID 175961373) has the molecular formula C31H52N6O6 and a molecular weight of 604.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
PubChem CID175961373
Molecular FormulaC31H52N6O6
Molecular Weight604.79 g/mol
Exact Mass604.39
IUPAC Name(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
SMILESCCCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC
InChIInChI=1S/C31H52N6O6/c1-8-9-10-24(35-28(40)23(32)15-18(2)3)30(42)37-25(16-19(4)5)31(43)34-20(6)27(39)36-26(29(41)33-7)17-21-11-13-22(38)14-12-21/h11-14,18-20,23-26,38H,8-10,15-17,32H2,1-7H3,(H,33,41)(H,34,43)(H,35,40)(H,36,39)(H,37,42)/t20-,23-,24-,25-,26-/m0/s1
InChIKeyICUDNPGPOGYKBE-REVLRCOSSA-N
XLogP1.25
TPSA191.75 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.79
LogP ≤ 51.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide 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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18298706
4-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 22702573
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 22702814
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71419122
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18298585
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18300353
2-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18309452
3-amino-4-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250854
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18301641
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18301591
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266443
N-[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]octadecanamide
CID 100971109

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide (CID 175961373) is (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide is CCCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?
The InChIKey is ICUDNPGPOGYKBE-REVLRCOSSA-N. The full InChI is InChI=1S/C31H52N6O6/c1-8-9-10-24(35-28(40)23(32)15-18(2)3)30(42)37-25(16-19(4)5)31(43)34-20(6)27(39)36-26(29(41)33-7)17-21-11-13-22(38)14-12-21/h11-14,18-20,23-26,38H,8-10,15-17,32H2,1-7H3,(H,33,41)(H,34,43)(H,35,40)(H,36,39)(H,37,42)/t20-,23-,24-,25-,26-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?
(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide has a molecular weight of 604.79 g/mol, XLogP of 1.25, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 175961373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).