(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-(2-methylpropoxycarbonylamino)-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

C35H52Cl2N6O11 — CID 53363369

About (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-(2-methylpropoxycarbonylamino)-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)-5-amino-2-(2-methylpropoxycarbonylamino)-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 53363369) has the molecular formula C35H52Cl2N6O11 and a molecular weight of 803.74 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-(2-methylpropoxycarbonylamino)-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)-5-amino-2-(2-methylpropoxycarbonylamino)-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: 53363369
• Molecular Formula: C35H52Cl2N6O11
• Molecular Weight: 803.74 g/mol
• Exact Mass: 802.31
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-(2-methylpropoxycarbonylamino)-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
• SMILES: CC(C)COC(=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
• InChI: InChI=1S/C35H52Cl2N6O11/c1-17(2)11-24(39-30(47)23(9-10-28(38)44)43-35(53)54-16-19(5)6)31(48)41-26(15-29(45)46)33(50)40-25(12-18(3)4)32(49)42-27(34(51)52)14-20-7-8-21(36)22(37)13-20/h7-8,13,17-19,23-27H,9-12,14-16H2,1-6H3,(H2,38,44)(H,39,47)(H,40,50)(H,41,48)(H,42,49)(H,43,53)(H,45,46)(H,51,52)/t23-,24-,25-,26-,27-/m0/s1
• InChIKey: YDEOLGRDDJAFQS-IRGGMKSGSA-N
• XLogP: 2.14
• TPSA: 272.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.74
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-(2-methylpropoxycarbonylamino)-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)-5-amino-2-(2-methylpropoxycarbonylamino)-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 53363369) is (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-(2-methylpropoxycarbonylamino)-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)-5-amino-2-(2-methylpropoxycarbonylamino)-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)-5-amino-2-(2-methylpropoxycarbonylamino)-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(C)COC(=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)-5-amino-2-(2-methylpropoxycarbonylamino)-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 YDEOLGRDDJAFQS-IRGGMKSGSA-N. The full InChI is InChI=1S/C35H52Cl2N6O11/c1-17(2)11-24(39-30(47)23(9-10-28(38)44)43-35(53)54-16-19(5)6)31(48)41-26(15-29(45)46)33(50)40-25(12-18(3)4)32(49)42-27(34(51)52)14-20-7-8-21(36)22(37)13-20/h7-8,13,17-19,23-27H,9-12,14-16H2,1-6H3,(H2,38,44)(H,39,47)(H,40,50)(H,41,48)(H,42,49)(H,43,53)(H,45,46)(H,51,52)/t23-,24-,25-,26-,27-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-(2-methylpropoxycarbonylamino)-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)-5-amino-2-(2-methylpropoxycarbonylamino)-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 803.74 g/mol, XLogP of 2.14, 23 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-(2-methylpropoxycarbonylamino)-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 53363369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).