(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C32H46Cl2N6O10 — CID 53363189

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C32H46Cl2N6O10/c1-15(2)10-22(37-28(45)21(36-17(5)41)8-9-26(35)42)29(46)39-24(14-27(43)44)31(48)38-23(11-16(3)4)30(47)40-25(32(49)50)13-18-6-7-19(33)20(34)12-18/h6-7,12,15-16,21-25H,8-11,13-14H2,1-5H3,(H2,35,42)(H,36,41)(H,37,45)(H,38,48)(H,39,46)(H,40,47)(H,43,44)(H,49,50)/t21-,22-,23-,24-,25-/m0/s1
InChIKeyGQMYKLDGRWVHPH-KEOOTSPTSA-N
MW745.66 g/mol
LogP0.90
Rot. Bonds21

About (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 53363189) has the molecular formula C32H46Cl2N6O10 and a molecular weight of 745.66 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID53363189
Molecular FormulaC32H46Cl2N6O10
Molecular Weight745.66 g/mol
Exact Mass744.27
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C32H46Cl2N6O10/c1-15(2)10-22(37-28(45)21(36-17(5)41)8-9-26(35)42)29(46)39-24(14-27(43)44)31(48)38-23(11-16(3)4)30(47)40-25(32(49)50)13-18-6-7-19(33)20(34)12-18/h6-7,12,15-16,21-25H,8-11,13-14H2,1-5H3,(H2,35,42)(H,36,41)(H,37,45)(H,38,48)(H,39,46)(H,40,47)(H,43,44)(H,49,50)/t21-,22-,23-,24-,25-/m0/s1
InChIKeyGQMYKLDGRWVHPH-KEOOTSPTSA-N
XLogP0.90
TPSA263.19 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.66
LogP ≤ 50.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

Ac-Gln-Cha-Asp-Leu-Phe-OH
CID 53363420
Ac-Gln-Cha-Asp-Leu-Phe(3,4-diCl)-OH
CID 53363509
Ac-Gln-Leu-Asp-Leu-Phe-OH
CID 54751673
Ac-N(Me)Arg-Gln-Cha-N(Me)Asp-Leu-Phe(3,4-diCl)-OH
CID 162368836
Ac-Gln-Cha-N(Me)Asp-Leu-Phe-OH
CID 162368839
Ac-Gln-Cha-N(Me)Asp-Leu-Phe(3,4-diCl)-OH
CID 162368840
Ac-Arg-Gln-Cha-N(Me)Asp-Leu-Phe(3,4-diCl)-OH
CID 162368835
Ac-Gln-hLeu-Asp-Leu-Phe-OH
CID 53363422
Ac-Gln-Cha-Asp-Leu-Phe(4-Cl)-OH
CID 53363507
Ac-Gln-Ala(tBu)-Asp-Leu-Phe-OH
CID 56669810
Ac-Gln-Cha-N(Et)Asp-Leu-Phe-OH
CID 162428498
Ac-Gln-Cha-Asp-Leu-Oic-Phe(3,4-diCl)-OH
CID 166626263

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 53363189) is (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is GQMYKLDGRWVHPH-KEOOTSPTSA-N. The full InChI is InChI=1S/C32H46Cl2N6O10/c1-15(2)10-22(37-28(45)21(36-17(5)41)8-9-26(35)42)29(46)39-24(14-27(43)44)31(48)38-23(11-16(3)4)30(47)40-25(32(49)50)13-18-6-7-19(33)20(34)12-18/h6-7,12,15-16,21-25H,8-11,13-14H2,1-5H3,(H2,35,42)(H,36,41)(H,37,45)(H,38,48)(H,39,46)(H,40,47)(H,43,44)(H,49,50)/t21-,22-,23-,24-,25-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 745.66 g/mol, XLogP of 0.90, 21 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 53363189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).