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

C33H29Cl2N5O5S — CID 11534849

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

3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 11534849) has the molecular formula C33H29Cl2N5O5S and a molecular weight of 678.60 g/mol. Its IUPAC name is 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
• PubChem CID: 11534849
• Molecular Formula: C33H29Cl2N5O5S
• Molecular Weight: 678.60 g/mol
• Exact Mass: 677.13
• IUPAC Name: 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
• SMILES: Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](Oc4cccnc4)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21
• InChI: InChI=1S/C33H29Cl2N5O5S/c1-39-18-24(23-6-2-3-7-28(23)39)32(44)38-27-14-25(34)19(11-26(27)35)12-30(41)40-17-21(45-20-5-4-10-36-15-20)13-29(40)33-37-16-22(46-33)8-9-31(42)43/h2-7,10-11,14-16,18,21,29H,8-9,12-13,17H2,1H3,(H,38,44)(H,42,43)/t21-,29-/m0/s1
• InChIKey: SKNHCUSQFKUFMZ-LGGPFLRQSA-N
• XLogP: 6.57
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.60
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 11534849) is 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

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

The canonical SMILES for 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](Oc4cccnc4)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.

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

The InChIKey is SKNHCUSQFKUFMZ-LGGPFLRQSA-N. The full InChI is InChI=1S/C33H29Cl2N5O5S/c1-39-18-24(23-6-2-3-7-28(23)39)32(44)38-27-14-25(34)19(11-26(27)35)12-30(41)40-17-21(45-20-5-4-10-36-15-20)13-29(40)33-37-16-22(46-33)8-9-31(42)43/h2-7,10-11,14-16,18,21,29H,8-9,12-13,17H2,1H3,(H,38,44)(H,42,43)/t21-,29-/m0/s1.

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

3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 678.60 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 11534849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).