(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide

C28H30ClN3O3 — CID 100702966

About (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide (PubChem CID 100702966) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
• PubChem CID: 100702966
• Molecular Formula: C28H30ClN3O3
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.20
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C28H30ClN3O3/c1-4-18(3)30-27(34)23(5-2)31(16-19-12-14-21(29)15-13-19)25(33)17-32-24-11-7-9-20-8-6-10-22(26(20)24)28(32)35/h6-15,18,23H,4-5,16-17H2,1-3H3,(H,30,34)/t18-,23-/m0/s1
• InChIKey: PKLTXWHQSLJRAX-MBSDFSHPSA-N
• XLogP: 5.18
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide (CID 100702966) is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?

The InChIKey is PKLTXWHQSLJRAX-MBSDFSHPSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-4-18(3)30-27(34)23(5-2)31(16-19-12-14-21(29)15-13-19)25(33)17-32-24-11-7-9-20-8-6-10-22(26(20)24)28(32)35/h6-15,18,23H,4-5,16-17H2,1-3H3,(H,30,34)/t18-,23-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide has a molecular weight of 492.02 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide is sourced from PubChem (CID 100702966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).