(2S)-5-[[(1R)-1-carboxy-2-(2-methylpropylsulfanyl)ethyl]amino]-2-[[3-[4-(4,4-dimethylpentanoylamino)-2-methylbutan-2-yl]oxy-2,2-dimethylpropanoyl]amino]-5-oxopentanoic acid

C29H53N3O8S — CID 146263958

IUPAC(2S)-5-[[(1R)-1-carboxy-2-(2-methylpropylsulfanyl)ethyl]amino]-2-[[3-[4-(4,4-dimethylpentanoylamino)-2-methylbutan-2-yl]oxy-2,2-dimethylpropanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)CSC[C@H](NC(=O)CC[C@H](NC(=O)C(C)(C)COC(C)(C)CCNC(=O)CCC(C)(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C29H53N3O8S/c1-19(2)16-41-17-21(25(37)38)31-23(34)11-10-20(24(35)36)32-26(39)28(6,7)18-40-29(8,9)14-15-30-22(33)12-13-27(3,4)5/h19-21H,10-18H2,1-9H3,(H,30,33)(H,31,34)(H,32,39)(H,35,36)(H,37,38)/t20-,21-/m0/s1
InChIKeyZPEABFSXYWQCJM-SFTDATJTSA-N
MW603.82 g/mol
LogP3.45
Rot. Bonds20

About (2S)-5-[[(1R)-1-carboxy-2-(2-methylpropylsulfanyl)ethyl]amino]-2-[[3-[4-(4,4-dimethylpentanoylamino)-2-methylbutan-2-yl]oxy-2,2-dimethylpropanoyl]amino]-5-oxopentanoic acid

(2S)-5-[[(1R)-1-carboxy-2-(2-methylpropylsulfanyl)ethyl]amino]-2-[[3-[4-(4,4-dimethylpentanoylamino)-2-methylbutan-2-yl]oxy-2,2-dimethylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 146263958) has the molecular formula C29H53N3O8S and a molecular weight of 603.82 g/mol. Its IUPAC name is (2S)-5-[[(1R)-1-carboxy-2-(2-methylpropylsulfanyl)ethyl]amino]-2-[[3-[4-(4,4-dimethylpentanoylamino)-2-methylbutan-2-yl]oxy-2,2-dimethylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(1R)-1-carboxy-2-(2-methylpropylsulfanyl)ethyl]amino]-2-[[3-[4-(4,4-dimethylpentanoylamino)-2-methylbutan-2-yl]oxy-2,2-dimethylpropanoyl]amino]-5-oxopentanoic acid
PubChem CID146263958
Molecular FormulaC29H53N3O8S
Molecular Weight603.82 g/mol
Exact Mass603.36
IUPAC Name(2S)-5-[[(1R)-1-carboxy-2-(2-methylpropylsulfanyl)ethyl]amino]-2-[[3-[4-(4,4-dimethylpentanoylamino)-2-methylbutan-2-yl]oxy-2,2-dimethylpropanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)CSC[C@H](NC(=O)CC[C@H](NC(=O)C(C)(C)COC(C)(C)CCNC(=O)CCC(C)(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C29H53N3O8S/c1-19(2)16-41-17-21(25(37)38)31-23(34)11-10-20(24(35)36)32-26(39)28(6,7)18-40-29(8,9)14-15-30-22(33)12-13-27(3,4)5/h19-21H,10-18H2,1-9H3,(H,30,33)(H,31,34)(H,32,39)(H,35,36)(H,37,38)/t20-,21-/m0/s1
InChIKeyZPEABFSXYWQCJM-SFTDATJTSA-N
XLogP3.45
TPSA171.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.82
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-5-[[(1R)-1-carboxy-2-(2-methylpropylsulfanyl)ethyl]amino]-2-[[3-[4-(4,4-dimethylpentanoylamino)-2-methylbutan-2-yl]oxy-2,2-dimethylpropanoyl]amino]-5-oxopentanoic 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

N-(3,3-dimethylbutyl)-2-(2-methylpropylsulfanyl)acetamide
CID 155110055
5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid
CID 155574337
4,4-dimethyl-N-(3-methylbutyl)pentanamide
CID 135139773
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
CID 58528233
5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid
CID 88944643
(2R)-3-(2,2-dimethylpropylsulfanyl)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propanoic acid
CID 146579790
N-[3-(aminomethoxy)-3-methylbutyl]-4-methylpentanamide
CID 138462196
4,4-dimethyl-N-[2-(3-methylbutanoylamino)ethyl]pentanamide
CID 135196463
2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide
CID 155219981
(2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid
CID 121333040
2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid
CID 115909884
N-[3-methyl-3-(3-methylbutoxy)butyl]propanamide
CID 147929425

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(1R)-1-carboxy-2-(2-methylpropylsulfanyl)ethyl]amino]-2-[[3-[4-(4,4-dimethylpentanoylamino)-2-methylbutan-2-yl]oxy-2,2-dimethylpropanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[[(1R)-1-carboxy-2-(2-methylpropylsulfanyl)ethyl]amino]-2-[[3-[4-(4,4-dimethylpentanoylamino)-2-methylbutan-2-yl]oxy-2,2-dimethylpropanoyl]amino]-5-oxopentanoic acid (CID 146263958) is (2S)-5-[[(1R)-1-carboxy-2-(2-methylpropylsulfanyl)ethyl]amino]-2-[[3-[4-(4,4-dimethylpentanoylamino)-2-methylbutan-2-yl]oxy-2,2-dimethylpropanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[[(1R)-1-carboxy-2-(2-methylpropylsulfanyl)ethyl]amino]-2-[[3-[4-(4,4-dimethylpentanoylamino)-2-methylbutan-2-yl]oxy-2,2-dimethylpropanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[[(1R)-1-carboxy-2-(2-methylpropylsulfanyl)ethyl]amino]-2-[[3-[4-(4,4-dimethylpentanoylamino)-2-methylbutan-2-yl]oxy-2,2-dimethylpropanoyl]amino]-5-oxopentanoic acid is CC(C)CSC[C@H](NC(=O)CC[C@H](NC(=O)C(C)(C)COC(C)(C)CCNC(=O)CCC(C)(C)C)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-5-[[(1R)-1-carboxy-2-(2-methylpropylsulfanyl)ethyl]amino]-2-[[3-[4-(4,4-dimethylpentanoylamino)-2-methylbutan-2-yl]oxy-2,2-dimethylpropanoyl]amino]-5-oxopentanoic acid?
The InChIKey is ZPEABFSXYWQCJM-SFTDATJTSA-N. The full InChI is InChI=1S/C29H53N3O8S/c1-19(2)16-41-17-21(25(37)38)31-23(34)11-10-20(24(35)36)32-26(39)28(6,7)18-40-29(8,9)14-15-30-22(33)12-13-27(3,4)5/h19-21H,10-18H2,1-9H3,(H,30,33)(H,31,34)(H,32,39)(H,35,36)(H,37,38)/t20-,21-/m0/s1.
What are the key properties of (2S)-5-[[(1R)-1-carboxy-2-(2-methylpropylsulfanyl)ethyl]amino]-2-[[3-[4-(4,4-dimethylpentanoylamino)-2-methylbutan-2-yl]oxy-2,2-dimethylpropanoyl]amino]-5-oxopentanoic acid?
(2S)-5-[[(1R)-1-carboxy-2-(2-methylpropylsulfanyl)ethyl]amino]-2-[[3-[4-(4,4-dimethylpentanoylamino)-2-methylbutan-2-yl]oxy-2,2-dimethylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 603.82 g/mol, XLogP of 3.45, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(1R)-1-carboxy-2-(2-methylpropylsulfanyl)ethyl]amino]-2-[[3-[4-(4,4-dimethylpentanoylamino)-2-methylbutan-2-yl]oxy-2,2-dimethylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146263958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).