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

C30H30Cl2N4O5S — CID 11549076

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

3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 11549076) has the molecular formula C30H30Cl2N4O5S and a molecular weight of 629.57 g/mol. Its IUPAC name is 3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
• PubChem CID: 11549076
• Molecular Formula: C30H30Cl2N4O5S
• Molecular Weight: 629.57 g/mol
• Exact Mass: 628.13
• IUPAC Name: 3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
• SMILES: COC[C@@H]1CC[C@@H](c2ncc(CCC(=O)O)s2)N1C(=O)Cc1cc(Cl)c(NC(=O)c2cn(C)c3ccccc23)cc1Cl
• InChI: InChI=1S/C30H30Cl2N4O5S/c1-35-15-21(20-5-3-4-6-25(20)35)29(40)34-24-13-22(31)17(11-23(24)32)12-27(37)36-18(16-41-2)7-9-26(36)30-33-14-19(42-30)8-10-28(38)39/h3-6,11,13-15,18,26H,7-10,12,16H2,1-2H3,(H,34,40)(H,38,39)/t18-,26-/m0/s1
• InChIKey: CEKCDEQBTZBMJJ-QYBDOPJKSA-N
• XLogP: 6.13
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.57
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 11549076) is 3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

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

The canonical SMILES for 3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is COC[C@@H]1CC[C@@H](c2ncc(CCC(=O)O)s2)N1C(=O)Cc1cc(Cl)c(NC(=O)c2cn(C)c3ccccc23)cc1Cl.

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

The InChIKey is CEKCDEQBTZBMJJ-QYBDOPJKSA-N. The full InChI is InChI=1S/C30H30Cl2N4O5S/c1-35-15-21(20-5-3-4-6-25(20)35)29(40)34-24-13-22(31)17(11-23(24)32)12-27(37)36-18(16-41-2)7-9-26(36)30-33-14-19(42-30)8-10-28(38)39/h3-6,11,13-15,18,26H,7-10,12,16H2,1-2H3,(H,34,40)(H,38,39)/t18-,26-/m0/s1.

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

3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 629.57 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 11549076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).