N-[(2S)-1-[(2'S,3R)-2'-(hydroxyiminomethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-6-isocyano-4-methoxy-1H-indole-2-carboxamide

C29H30N6O5 — CID 164812258

About N-[(2S)-1-[(2'S,3R)-2'-(hydroxyiminomethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-6-isocyano-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[(2'S,3R)-2'-(hydroxyiminomethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-6-isocyano-4-methoxy-1H-indole-2-carboxamide (PubChem CID 164812258) has the molecular formula C29H30N6O5 and a molecular weight of 542.60 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-2'-(hydroxyiminomethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-6-isocyano-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2'S,3R)-2'-(hydroxyiminomethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-6-isocyano-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 164812258
• Molecular Formula: C29H30N6O5
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.23
• IUPAC Name: N-[(2S)-1-[(2'S,3R)-2'-(hydroxyiminomethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-6-isocyano-4-methoxy-1H-indole-2-carboxamide
• SMILES: [C-]#[N+]c1cc(OC)c2cc(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@]4(C[C@H]3C=NO)C(=O)Nc3ccccc34)[nH]c2c1
• InChI: InChI=1S/C29H30N6O5/c1-16(2)9-24(33-26(36)23-12-19-22(32-23)10-17(30-3)11-25(19)40-4)27(37)35-15-29(13-18(35)14-31-39)20-7-5-6-8-21(20)34-28(29)38/h5-8,10-12,14,16,18,24,32,39H,9,13,15H2,1-2,4H3,(H,33,36)(H,34,38)/t18-,24-,29-/m0/s1
• InChIKey: HJLPCNNVEMMTTQ-HOUREDQLSA-N
• XLogP: 3.82
• TPSA: 140.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-(hydroxyiminomethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-6-isocyano-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-(hydroxyiminomethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-6-isocyano-4-methoxy-1H-indole-2-carboxamide (CID 164812258) is N-[(2S)-1-[(2'S,3R)-2'-(hydroxyiminomethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-6-isocyano-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(2'S,3R)-2'-(hydroxyiminomethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-6-isocyano-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(2'S,3R)-2'-(hydroxyiminomethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-6-isocyano-4-methoxy-1H-indole-2-carboxamide is [C-]#[N+]c1cc(OC)c2cc(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@]4(C[C@H]3C=NO)C(=O)Nc3ccccc34)[nH]c2c1.

What is the InChIKey of N-[(2S)-1-[(2'S,3R)-2'-(hydroxyiminomethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-6-isocyano-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is HJLPCNNVEMMTTQ-HOUREDQLSA-N. The full InChI is InChI=1S/C29H30N6O5/c1-16(2)9-24(33-26(36)23-12-19-22(32-23)10-17(30-3)11-25(19)40-4)27(37)35-15-29(13-18(35)14-31-39)20-7-5-6-8-21(20)34-28(29)38/h5-8,10-12,14,16,18,24,32,39H,9,13,15H2,1-2,4H3,(H,33,36)(H,34,38)/t18-,24-,29-/m0/s1.

What are the key properties of N-[(2S)-1-[(2'S,3R)-2'-(hydroxyiminomethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-6-isocyano-4-methoxy-1H-indole-2-carboxamide?

N-[(2S)-1-[(2'S,3R)-2'-(hydroxyiminomethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-6-isocyano-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 542.60 g/mol, XLogP of 3.82, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2'S,3R)-2'-(hydroxyiminomethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-6-isocyano-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 164812258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).