N-[(2S)-1-[[(2S)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[2-(2,2,2-trifluoroethylamino)ethylsulfanyl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C28H37F3N6O4S — CID 170187435

About N-[(2S)-1-[[(2S)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[2-(2,2,2-trifluoroethylamino)ethylsulfanyl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[[(2S)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[2-(2,2,2-trifluoroethylamino)ethylsulfanyl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 170187435) has the molecular formula C28H37F3N6O4S and a molecular weight of 610.70 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[2-(2,2,2-trifluoroethylamino)ethylsulfanyl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[2-(2,2,2-trifluoroethylamino)ethylsulfanyl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 170187435
• Molecular Formula: C28H37F3N6O4S
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.25
• IUPAC Name: N-[(2S)-1-[[(2S)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[2-(2,2,2-trifluoroethylamino)ethylsulfanyl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(C#N)SCCNCC(F)(F)F)cc12
• InChI: InChI=1S/C28H37F3N6O4S/c1-16(2)11-21(37-27(40)22-13-18-19(35-22)5-4-6-23(18)41-3)26(39)36-20(12-17-7-8-34-25(17)38)24(14-32)42-10-9-33-15-28(29,30)31/h4-6,13,16-17,20-21,24,33,35H,7-12,15H2,1-3H3,(H,34,38)(H,36,39)(H,37,40)/t17-,20-,21-,24?/m0/s1
• InChIKey: KVGOBBALUPLNDG-NUHQPCSESA-N
• XLogP: 3.11
• TPSA: 148.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[2-(2,2,2-trifluoroethylamino)ethylsulfanyl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[2-(2,2,2-trifluoroethylamino)ethylsulfanyl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 170187435) is N-[(2S)-1-[[(2S)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[2-(2,2,2-trifluoroethylamino)ethylsulfanyl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[2-(2,2,2-trifluoroethylamino)ethylsulfanyl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[2-(2,2,2-trifluoroethylamino)ethylsulfanyl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(C#N)SCCNCC(F)(F)F)cc12.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[2-(2,2,2-trifluoroethylamino)ethylsulfanyl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is KVGOBBALUPLNDG-NUHQPCSESA-N. The full InChI is InChI=1S/C28H37F3N6O4S/c1-16(2)11-21(37-27(40)22-13-18-19(35-22)5-4-6-23(18)41-3)26(39)36-20(12-17-7-8-34-25(17)38)24(14-32)42-10-9-33-15-28(29,30)31/h4-6,13,16-17,20-21,24,33,35H,7-12,15H2,1-3H3,(H,34,38)(H,36,39)(H,37,40)/t17-,20-,21-,24?/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[2-(2,2,2-trifluoroethylamino)ethylsulfanyl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[(2S)-1-[[(2S)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[2-(2,2,2-trifluoroethylamino)ethylsulfanyl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 610.70 g/mol, XLogP of 3.11, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[2-(2,2,2-trifluoroethylamino)ethylsulfanyl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 170187435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).