3-[2-[(2S)-2-[[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxymethyl]pyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid

C31H32Cl2N4O5S — CID 69435460

About 3-[2-[(2S)-2-[[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxymethyl]pyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(2S)-2-[[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxymethyl]pyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 69435460) has the molecular formula C31H32Cl2N4O5S and a molecular weight of 643.59 g/mol. Its IUPAC name is 3-[2-[(2S)-2-[[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxymethyl]pyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2S)-2-[[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxymethyl]pyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid
• PubChem CID: 69435460
• Molecular Formula: C31H32Cl2N4O5S
• Molecular Weight: 643.59 g/mol
• Exact Mass: 642.15
• IUPAC Name: 3-[2-[(2S)-2-[[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxymethyl]pyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid
• SMILES: CC(OC[C@@H]1CCCN1c1ncc(CCC(=O)O)s1)C(=O)Cc1cc(Cl)c(NC(=O)c2cn(C)c3ccccc23)cc1Cl
• InChI: InChI=1S/C31H32Cl2N4O5S/c1-18(42-17-20-6-5-11-37(20)31-34-15-21(43-31)9-10-29(39)40)28(38)13-19-12-25(33)26(14-24(19)32)35-30(41)23-16-36(2)27-8-4-3-7-22(23)27/h3-4,7-8,12,14-16,18,20H,5-6,9-11,13,17H2,1-2H3,(H,35,41)(H,39,40)/t18?,20-/m0/s1
• InChIKey: AIKVXYZABNVWBI-IJHRGXPZSA-N
• XLogP: 6.40
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.59
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2-[[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxymethyl]pyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid?

The IUPAC name of 3-[2-[(2S)-2-[[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxymethyl]pyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid (CID 69435460) is 3-[2-[(2S)-2-[[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxymethyl]pyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[2-[(2S)-2-[[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxymethyl]pyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid?

The canonical SMILES for 3-[2-[(2S)-2-[[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxymethyl]pyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid is CC(OC[C@@H]1CCCN1c1ncc(CCC(=O)O)s1)C(=O)Cc1cc(Cl)c(NC(=O)c2cn(C)c3ccccc23)cc1Cl.

What is the InChIKey of 3-[2-[(2S)-2-[[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxymethyl]pyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid?

The InChIKey is AIKVXYZABNVWBI-IJHRGXPZSA-N. The full InChI is InChI=1S/C31H32Cl2N4O5S/c1-18(42-17-20-6-5-11-37(20)31-34-15-21(43-31)9-10-29(39)40)28(38)13-19-12-25(33)26(14-24(19)32)35-30(41)23-16-36(2)27-8-4-3-7-22(23)27/h3-4,7-8,12,14-16,18,20H,5-6,9-11,13,17H2,1-2H3,(H,35,41)(H,39,40)/t18?,20-/m0/s1.

What are the key properties of 3-[2-[(2S)-2-[[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxymethyl]pyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid?

3-[2-[(2S)-2-[[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxymethyl]pyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 643.59 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S)-2-[[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxymethyl]pyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 69435460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).