(2S)-4-[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]-methylamino]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid

C30H28Cl3N3O5 — CID 167621893

About (2S)-4-[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]-methylamino]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid

(2S)-4-[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]-methylamino]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid (PubChem CID 167621893) has the molecular formula C30H28Cl3N3O5 and a molecular weight of 616.93 g/mol. Its IUPAC name is (2S)-4-[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]-methylamino]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]-methylamino]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
• PubChem CID: 167621893
• Molecular Formula: C30H28Cl3N3O5
• Molecular Weight: 616.93 g/mol
• Exact Mass: 615.11
• IUPAC Name: (2S)-4-[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]-methylamino]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
• SMILES: CN(C(=O)Cc1cccc(Cl)c1)c1ccc(Cl)c(C(=O)C[C@@H](CNC(=O)N[C@@H]2CCc3ccccc32)C(=O)O)c1Cl
• InChI: InChI=1S/C30H28Cl3N3O5/c1-36(26(38)14-17-5-4-7-20(31)13-17)24-12-10-22(32)27(28(24)33)25(37)15-19(29(39)40)16-34-30(41)35-23-11-9-18-6-2-3-8-21(18)23/h2-8,10,12-13,19,23H,9,11,14-16H2,1H3,(H,39,40)(H2,34,35,41)/t19-,23+/m0/s1
• InChIKey: MOFDMXOTFGHBAI-WMZHIEFXSA-N
• XLogP: 6.11
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.93
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]-methylamino]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]-methylamino]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid (CID 167621893) is (2S)-4-[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]-methylamino]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]-methylamino]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]-methylamino]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid is CN(C(=O)Cc1cccc(Cl)c1)c1ccc(Cl)c(C(=O)C[C@@H](CNC(=O)N[C@@H]2CCc3ccccc32)C(=O)O)c1Cl.

What is the InChIKey of (2S)-4-[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]-methylamino]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid?

The InChIKey is MOFDMXOTFGHBAI-WMZHIEFXSA-N. The full InChI is InChI=1S/C30H28Cl3N3O5/c1-36(26(38)14-17-5-4-7-20(31)13-17)24-12-10-22(32)27(28(24)33)25(37)15-19(29(39)40)16-34-30(41)35-23-11-9-18-6-2-3-8-21(18)23/h2-8,10,12-13,19,23H,9,11,14-16H2,1H3,(H,39,40)(H2,34,35,41)/t19-,23+/m0/s1.

What are the key properties of (2S)-4-[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]-methylamino]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid?

(2S)-4-[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]-methylamino]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid has a molecular weight of 616.93 g/mol, XLogP of 6.11, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]-methylamino]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 167621893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).