benzyl (2S)-2-[[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]-2,3-dihydroindole-1-carboxylate

C30H28N4O4S — CID 143681120

About benzyl (2S)-2-[[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]-2,3-dihydroindole-1-carboxylate

benzyl (2S)-2-[[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 143681120) has the molecular formula C30H28N4O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is benzyl (2S)-2-[[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]-2,3-dihydroindole-1-carboxylate
• PubChem CID: 143681120
• Molecular Formula: C30H28N4O4S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.18
• IUPAC Name: benzyl (2S)-2-[[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]-2,3-dihydroindole-1-carboxylate
• SMILES: O=C(NC1CC1)c1ccc(-c2csc(NC(O)[C@@H]3Cc4ccccc4N3C(=O)OCc3ccccc3)n2)cc1
• InChI: InChI=1S/C30H28N4O4S/c35-27(31-23-14-15-23)21-12-10-20(11-13-21)24-18-39-29(32-24)33-28(36)26-16-22-8-4-5-9-25(22)34(26)30(37)38-17-19-6-2-1-3-7-19/h1-13,18,23,26,28,36H,14-17H2,(H,31,35)(H,32,33)/t26-,28?/m0/s1
• InChIKey: CGGGZQPNNQIGFE-QODXOHEASA-N
• XLogP: 5.20
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]-2,3-dihydroindole-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]-2,3-dihydroindole-1-carboxylate (CID 143681120) is benzyl (2S)-2-[[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]-2,3-dihydroindole-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]-2,3-dihydroindole-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]-2,3-dihydroindole-1-carboxylate is O=C(NC1CC1)c1ccc(-c2csc(NC(O)[C@@H]3Cc4ccccc4N3C(=O)OCc3ccccc3)n2)cc1.

What is the InChIKey of benzyl (2S)-2-[[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]-2,3-dihydroindole-1-carboxylate?

The InChIKey is CGGGZQPNNQIGFE-QODXOHEASA-N. The full InChI is InChI=1S/C30H28N4O4S/c35-27(31-23-14-15-23)21-12-10-20(11-13-21)24-18-39-29(32-24)33-28(36)26-16-22-8-4-5-9-25(22)34(26)30(37)38-17-19-6-2-1-3-7-19/h1-13,18,23,26,28,36H,14-17H2,(H,31,35)(H,32,33)/t26-,28?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]-2,3-dihydroindole-1-carboxylate?

benzyl (2S)-2-[[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 540.65 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 143681120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).