3-[2-[(2S,4R)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

C29H28Cl2N4O5S — CID 11650233

About 3-[2-[(2S,4R)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(2S,4R)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 11650233) has the molecular formula C29H28Cl2N4O5S and a molecular weight of 615.54 g/mol. Its IUPAC name is 3-[2-[(2S,4R)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2S,4R)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
• PubChem CID: 11650233
• Molecular Formula: C29H28Cl2N4O5S
• Molecular Weight: 615.54 g/mol
• Exact Mass: 614.12
• IUPAC Name: 3-[2-[(2S,4R)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
• SMILES: CO[C@@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1
• InChI: InChI=1S/C29H28Cl2N4O5S/c1-34-15-20(19-5-3-4-6-24(19)34)28(39)33-23-12-21(30)16(9-22(23)31)10-26(36)35-14-17(40-2)11-25(35)29-32-13-18(41-29)7-8-27(37)38/h3-6,9,12-13,15,17,25H,7-8,10-11,14H2,1-2H3,(H,33,39)(H,37,38)/t17-,25+/m1/s1
• InChIKey: YXSLICSFEKKCPP-NSYGIPOTSA-N
• XLogP: 5.74
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.54
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(2S,4R)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 11650233) is 3-[2-[(2S,4R)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

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

The canonical SMILES for 3-[2-[(2S,4R)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is CO[C@@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1.

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

The InChIKey is YXSLICSFEKKCPP-NSYGIPOTSA-N. The full InChI is InChI=1S/C29H28Cl2N4O5S/c1-34-15-20(19-5-3-4-6-24(19)34)28(39)33-23-12-21(30)16(9-22(23)31)10-26(36)35-14-17(40-2)11-25(35)29-32-13-18(41-29)7-8-27(37)38/h3-6,9,12-13,15,17,25H,7-8,10-11,14H2,1-2H3,(H,33,39)(H,37,38)/t17-,25+/m1/s1.

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

3-[2-[(2S,4R)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 615.54 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S,4R)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 11650233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).