N-[(2S)-1-[[(3S)-1-chloro-2-oxo-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentan-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C26H26ClFN6O5 — CID 177146725

About N-[(2S)-1-[[(3S)-1-chloro-2-oxo-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentan-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[[(3S)-1-chloro-2-oxo-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentan-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 177146725) has the molecular formula C26H26ClFN6O5 and a molecular weight of 556.98 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-chloro-2-oxo-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentan-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(3S)-1-chloro-2-oxo-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentan-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 177146725
• Molecular Formula: C26H26ClFN6O5
• Molecular Weight: 556.98 g/mol
• Exact Mass: 556.16
• IUPAC Name: N-[(2S)-1-[[(3S)-1-chloro-2-oxo-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentan-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](CCn3cn[nH]c3=O)C(=O)CCl)cc12
• InChI: InChI=1S/C26H26ClFN6O5/c1-39-23-7-3-6-18-17(23)12-21(30-18)25(37)32-20(11-15-4-2-5-16(28)10-15)24(36)31-19(22(35)13-27)8-9-34-14-29-33-26(34)38/h2-7,10,12,14,19-20,30H,8-9,11,13H2,1H3,(H,31,36)(H,32,37)(H,33,38)/t19-,20-/m0/s1
• InChIKey: VVBCZGOSSGYYLW-PMACEKPBSA-N
• XLogP: 1.92
• TPSA: 150.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.98
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-chloro-2-oxo-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentan-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(3S)-1-chloro-2-oxo-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentan-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 177146725) is N-[(2S)-1-[[(3S)-1-chloro-2-oxo-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentan-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(3S)-1-chloro-2-oxo-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentan-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(3S)-1-chloro-2-oxo-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentan-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](CCn3cn[nH]c3=O)C(=O)CCl)cc12.

What is the InChIKey of N-[(2S)-1-[[(3S)-1-chloro-2-oxo-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentan-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is VVBCZGOSSGYYLW-PMACEKPBSA-N. The full InChI is InChI=1S/C26H26ClFN6O5/c1-39-23-7-3-6-18-17(23)12-21(30-18)25(37)32-20(11-15-4-2-5-16(28)10-15)24(36)31-19(22(35)13-27)8-9-34-14-29-33-26(34)38/h2-7,10,12,14,19-20,30H,8-9,11,13H2,1H3,(H,31,36)(H,32,37)(H,33,38)/t19-,20-/m0/s1.

What are the key properties of N-[(2S)-1-[[(3S)-1-chloro-2-oxo-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentan-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[(2S)-1-[[(3S)-1-chloro-2-oxo-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentan-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 556.98 g/mol, XLogP of 1.92, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3S)-1-chloro-2-oxo-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentan-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 177146725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).