2-[(3-butyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid

C35H42N6O6 — CID 163687002

About 2-[(3-butyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid

2-[(3-butyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (PubChem CID 163687002) has the molecular formula C35H42N6O6 and a molecular weight of 642.76 g/mol. Its IUPAC name is 2-[(3-butyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[(3-butyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
• PubChem CID: 163687002
• Molecular Formula: C35H42N6O6
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.32
• IUPAC Name: 2-[(3-butyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
• SMILES: CCCCC1/C(=N/C(CNC(=O)COC2CC(CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)Nc2ccccc21
• InChI: InChI=1S/C35H42N6O6/c1-2-3-13-28-27-14-7-8-15-29(27)39-33(28)40-30(34(43)44)20-38-32(42)23-46-26-18-25(19-37-31-16-9-10-17-36-31)41(21-26)35(45)47-22-24-11-5-4-6-12-24/h4-12,14-17,25-26,28,30H,2-3,13,18-23H2,1H3,(H,36,37)(H,38,42)(H,39,40)(H,43,44)
• InChIKey: IPSTZSZTPGXFQW-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 154.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?

The IUPAC name of 2-[(3-butyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (CID 163687002) is 2-[(3-butyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid.

What is the SMILES notation for 2-[(3-butyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?

The canonical SMILES for 2-[(3-butyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is CCCCC1/C(=N/C(CNC(=O)COC2CC(CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)Nc2ccccc21.

What is the InChIKey of 2-[(3-butyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?

The InChIKey is IPSTZSZTPGXFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O6/c1-2-3-13-28-27-14-7-8-15-29(27)39-33(28)40-30(34(43)44)20-38-32(42)23-46-26-18-25(19-37-31-16-9-10-17-36-31)41(21-26)35(45)47-22-24-11-5-4-6-12-24/h4-12,14-17,25-26,28,30H,2-3,13,18-23H2,1H3,(H,36,37)(H,38,42)(H,39,40)(H,43,44).

What are the key properties of 2-[(3-butyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?

2-[(3-butyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid has a molecular weight of 642.76 g/mol, XLogP of 4.66, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-butyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 163687002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).