N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide

C37H45N5O6 — CID 167158593

About N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide

N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide (PubChem CID 167158593) has the molecular formula C37H45N5O6 and a molecular weight of 655.80 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
• PubChem CID: 167158593
• Molecular Formula: C37H45N5O6
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.34
• IUPAC Name: N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N(C)[C@@H](CCC(C)C)C(=O)N3C[C@]4(C[C@H]3C(=O)C(=O)NC3CCCCC3)C(=O)Nc3ccccc34)cc12
• InChI: InChI=1S/C37H45N5O6/c1-22(2)17-18-29(41(3)34(45)28-19-24-26(39-28)15-10-16-31(24)48-4)35(46)42-21-37(25-13-8-9-14-27(25)40-36(37)47)20-30(42)32(43)33(44)38-23-11-6-5-7-12-23/h8-10,13-16,19,22-23,29-30,39H,5-7,11-12,17-18,20-21H2,1-4H3,(H,38,44)(H,40,47)/t29-,30-,37-/m0/s1
• InChIKey: XYEVIDVRYNUXEC-PEWNMUGKSA-N
• XLogP: 4.56
• TPSA: 140.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.80
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide (CID 167158593) is N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N(C)[C@@H](CCC(C)C)C(=O)N3C[C@]4(C[C@H]3C(=O)C(=O)NC3CCCCC3)C(=O)Nc3ccccc34)cc12.

What is the InChIKey of N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide?

The InChIKey is XYEVIDVRYNUXEC-PEWNMUGKSA-N. The full InChI is InChI=1S/C37H45N5O6/c1-22(2)17-18-29(41(3)34(45)28-19-24-26(39-28)15-10-16-31(24)48-4)35(46)42-21-37(25-13-8-9-14-27(25)40-36(37)47)20-30(42)32(43)33(44)38-23-11-6-5-7-12-23/h8-10,13-16,19,22-23,29-30,39H,5-7,11-12,17-18,20-21H2,1-4H3,(H,38,44)(H,40,47)/t29-,30-,37-/m0/s1.

What are the key properties of N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide?

N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide has a molecular weight of 655.80 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 167158593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).