methyl 3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(ethoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate

C32H34Cl2N4O5S — CID 58985000

About methyl 3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(ethoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate

methyl 3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(ethoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate (PubChem CID 58985000) has the molecular formula C32H34Cl2N4O5S and a molecular weight of 657.62 g/mol. Its IUPAC name is methyl 3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(ethoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(ethoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
• PubChem CID: 58985000
• Molecular Formula: C32H34Cl2N4O5S
• Molecular Weight: 657.62 g/mol
• Exact Mass: 656.16
• IUPAC Name: methyl 3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(ethoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
• SMILES: CCOC[C@@H]1CC[C@@H](c2ncc(CCC(=O)OC)s2)N1C(=O)Cc1cc(Cl)c(NC(=O)c2cn(C)c3ccccc23)cc1Cl
• InChI: InChI=1S/C32H34Cl2N4O5S/c1-4-43-18-20-9-11-28(32-35-16-21(44-32)10-12-30(40)42-3)38(20)29(39)14-19-13-25(34)26(15-24(19)33)36-31(41)23-17-37(2)27-8-6-5-7-22(23)27/h5-8,13,15-17,20,28H,4,9-12,14,18H2,1-3H3,(H,36,41)/t20-,28-/m0/s1
• InChIKey: KTWUPWDZKAQMNQ-MMTVBGGISA-N
• XLogP: 6.61
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.62
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(ethoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate (CID 58985000) is methyl 3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(ethoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate.

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

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

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

The InChIKey is KTWUPWDZKAQMNQ-MMTVBGGISA-N. The full InChI is InChI=1S/C32H34Cl2N4O5S/c1-4-43-18-20-9-11-28(32-35-16-21(44-32)10-12-30(40)42-3)38(20)29(39)14-19-13-25(34)26(15-24(19)33)36-31(41)23-17-37(2)27-8-6-5-7-22(23)27/h5-8,13,15-17,20,28H,4,9-12,14,18H2,1-3H3,(H,36,41)/t20-,28-/m0/s1.

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

methyl 3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(ethoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate has a molecular weight of 657.62 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(ethoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 58985000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).