(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid

C31H41ClN4O6 — CID 146584082

About (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid

(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid (PubChem CID 146584082) has the molecular formula C31H41ClN4O6 and a molecular weight of 601.14 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
• PubChem CID: 146584082
• Molecular Formula: C31H41ClN4O6
• Molecular Weight: 601.14 g/mol
• Exact Mass: 600.27
• IUPAC Name: (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
• SMILES: COC[C@H](NC(=O)[C@H](C)N)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)Cc2ccccc2)C1
• InChI: InChI=1S/C31H41ClN4O6/c1-21(33)28(39)34-26(19-42-3)30(41)35(2)31(18-23-10-12-25(32)13-11-23)14-7-15-36(20-31)29(40)24(17-27(37)38)16-22-8-5-4-6-9-22/h4-6,8-13,21,24,26H,7,14-20,33H2,1-3H3,(H,34,39)(H,37,38)/t21-,24+,26-,31+/m0/s1
• InChIKey: CLXPATFDUFOBJL-YIVPIGLNSA-N
• XLogP: 2.51
• TPSA: 142.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.14
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?

The IUPAC name of (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid (CID 146584082) is (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid.

What is the SMILES notation for (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?

The canonical SMILES for (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid is COC[C@H](NC(=O)[C@H](C)N)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)Cc2ccccc2)C1.

What is the InChIKey of (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?

The InChIKey is CLXPATFDUFOBJL-YIVPIGLNSA-N. The full InChI is InChI=1S/C31H41ClN4O6/c1-21(33)28(39)34-26(19-42-3)30(41)35(2)31(18-23-10-12-25(32)13-11-23)14-7-15-36(20-31)29(40)24(17-27(37)38)16-22-8-5-4-6-9-22/h4-6,8-13,21,24,26H,7,14-20,33H2,1-3H3,(H,34,39)(H,37,38)/t21-,24+,26-,31+/m0/s1.

What are the key properties of (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?

(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid has a molecular weight of 601.14 g/mol, XLogP of 2.51, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid is sourced from PubChem (CID 146584082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).