3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[methoxy(methyl)amino]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

C29H28ClFN4O5S2 — CID 11635907

About 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[methoxy(methyl)amino]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[methoxy(methyl)amino]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 11635907) has the molecular formula C29H28ClFN4O5S2 and a molecular weight of 631.15 g/mol. Its IUPAC name is 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[methoxy(methyl)amino]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[methoxy(methyl)amino]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
• PubChem CID: 11635907
• Molecular Formula: C29H28ClFN4O5S2
• Molecular Weight: 631.15 g/mol
• Exact Mass: 630.12
• IUPAC Name: 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[methoxy(methyl)amino]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
• SMILES: CON(C)[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)C1
• InChI: InChI=1S/C29H28ClFN4O5S2/c1-34(40-2)17-11-24(29-32-13-18(42-29)7-8-27(37)38)35(14-17)26(36)10-16-9-21(30)23(12-22(16)31)33-28(39)20-15-41-25-6-4-3-5-19(20)25/h3-6,9,12-13,15,17,24H,7-8,10-11,14H2,1-2H3,(H,33,39)(H,37,38)/t17-,24-/m0/s1
• InChIKey: IRPHWLOWYOBCBT-XDHUDOTRSA-N
• XLogP: 5.80
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.15
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[methoxy(methyl)amino]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?

The IUPAC name of 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[methoxy(methyl)amino]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 11635907) is 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[methoxy(methyl)amino]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[methoxy(methyl)amino]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?

The canonical SMILES for 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[methoxy(methyl)amino]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is CON(C)[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)C1.

What is the InChIKey of 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[methoxy(methyl)amino]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?

The InChIKey is IRPHWLOWYOBCBT-XDHUDOTRSA-N. The full InChI is InChI=1S/C29H28ClFN4O5S2/c1-34(40-2)17-11-24(29-32-13-18(42-29)7-8-27(37)38)35(14-17)26(36)10-16-9-21(30)23(12-22(16)31)33-28(39)20-15-41-25-6-4-3-5-19(20)25/h3-6,9,12-13,15,17,24H,7-8,10-11,14H2,1-2H3,(H,33,39)(H,37,38)/t17-,24-/m0/s1.

What are the key properties of 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[methoxy(methyl)amino]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?

3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[methoxy(methyl)amino]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 631.15 g/mol, XLogP of 5.80, 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-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[methoxy(methyl)amino]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 11635907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).