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

C30H44N6O4S — CID 170187434

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

N-[(2S)-1-[[(2S)-1-[2-(tert-butylamino)ethylsulfanyl]-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 170187434) has the molecular formula C30H44N6O4S and a molecular weight of 584.79 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[2-(tert-butylamino)ethylsulfanyl]-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]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-[2-(tert-butylamino)ethylsulfanyl]-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 170187434
• Molecular Formula: C30H44N6O4S
• Molecular Weight: 584.79 g/mol
• Exact Mass: 584.31
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[2-(tert-butylamino)ethylsulfanyl]-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]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)SCCNC(C)(C)C)cc12
• InChI: InChI=1S/C30H44N6O4S/c1-18(2)14-23(36-29(39)24-16-20-21(34-24)8-7-9-25(20)40-6)28(38)35-22(15-19-10-11-32-27(19)37)26(17-31)41-13-12-33-30(3,4)5/h7-9,16,18-19,22-23,26,33-34H,10-15H2,1-6H3,(H,32,37)(H,35,38)(H,36,39)/t19-,22-,23-,26?/m0/s1
• InChIKey: XTNMJUUXGWXXGC-UKCHQGKKSA-N
• XLogP: 3.35
• TPSA: 148.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.79
LogP ≤ 5	3.35
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-[2-(tert-butylamino)ethylsulfanyl]-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]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-[2-(tert-butylamino)ethylsulfanyl]-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 170187434) is N-[(2S)-1-[[(2S)-1-[2-(tert-butylamino)ethylsulfanyl]-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]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-[2-(tert-butylamino)ethylsulfanyl]-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]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-[2-(tert-butylamino)ethylsulfanyl]-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]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)SCCNC(C)(C)C)cc12.

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

The InChIKey is XTNMJUUXGWXXGC-UKCHQGKKSA-N. The full InChI is InChI=1S/C30H44N6O4S/c1-18(2)14-23(36-29(39)24-16-20-21(34-24)8-7-9-25(20)40-6)28(38)35-22(15-19-10-11-32-27(19)37)26(17-31)41-13-12-33-30(3,4)5/h7-9,16,18-19,22-23,26,33-34H,10-15H2,1-6H3,(H,32,37)(H,35,38)(H,36,39)/t19-,22-,23-,26?/m0/s1.

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

N-[(2S)-1-[[(2S)-1-[2-(tert-butylamino)ethylsulfanyl]-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 584.79 g/mol, XLogP of 3.35, 14 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-[2-(tert-butylamino)ethylsulfanyl]-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 170187434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).