(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C23H29ClN4O7 — CID 11214372

About (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 11214372) has the molecular formula C23H29ClN4O7 and a molecular weight of 508.96 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 11214372
• Molecular Formula: C23H29ClN4O7
• Molecular Weight: 508.96 g/mol
• Exact Mass: 508.17
• IUPAC Name: (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)Nc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)c(Cl)c1
• InChI: InChI=1S/C23H29ClN4O7/c1-12(2)20(27-21(33)16-7-6-14(9-17(16)24)25-13(3)30)23(35)28-8-4-5-18(28)22(34)26-15(11-29)10-19(31)32/h6-7,9,11-12,15,18,20H,4-5,8,10H2,1-3H3,(H,25,30)(H,26,34)(H,27,33)(H,31,32)/t15-,18-,20-/m0/s1
• InChIKey: YUQKJHDOZORDRX-QSFXBCCZSA-N
• XLogP: 1.20
• TPSA: 161.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.96
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 11214372) is (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(=O)Nc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)c(Cl)c1.

What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is YUQKJHDOZORDRX-QSFXBCCZSA-N. The full InChI is InChI=1S/C23H29ClN4O7/c1-12(2)20(27-21(33)16-7-6-14(9-17(16)24)25-13(3)30)23(35)28-8-4-5-18(28)22(34)26-15(11-29)10-19(31)32/h6-7,9,11-12,15,18,20H,4-5,8,10H2,1-3H3,(H,25,30)(H,26,34)(H,27,33)(H,31,32)/t15-,18-,20-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 508.96 g/mol, XLogP of 1.20, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11214372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).