1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2,3-dihydro-1H-inden-5-yl)urea

C30H40N6O3 — CID 66786488

About 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2,3-dihydro-1H-inden-5-yl)urea

1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2,3-dihydro-1H-inden-5-yl)urea (PubChem CID 66786488) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2,3-dihydro-1H-inden-5-yl)urea.

Molecular Properties

• Compound Name: 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2,3-dihydro-1H-inden-5-yl)urea
• PubChem CID: 66786488
• Molecular Formula: C30H40N6O3
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.32
• IUPAC Name: 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2,3-dihydro-1H-inden-5-yl)urea
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](N)CNC(=O)Nc3ccc4c(c3)CCC4)C2)nc2ccccc21
• InChI: InChI=1S/C30H40N6O3/c1-39-16-6-15-36-27-11-3-2-10-26(27)34-29(36)23-9-5-14-35(20-23)28(37)18-24(31)19-32-30(38)33-25-13-12-21-7-4-8-22(21)17-25/h2-3,10-13,17,23-24H,4-9,14-16,18-20,31H2,1H3,(H2,32,33,38)/t23-,24-/m1/s1
• InChIKey: KVRIQGFNDBEOIO-DNQXCXABSA-N
• XLogP: 3.81
• TPSA: 114.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2,3-dihydro-1H-inden-5-yl)urea?

The IUPAC name of 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2,3-dihydro-1H-inden-5-yl)urea (CID 66786488) is 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2,3-dihydro-1H-inden-5-yl)urea.

What is the SMILES notation for 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2,3-dihydro-1H-inden-5-yl)urea?

The canonical SMILES for 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2,3-dihydro-1H-inden-5-yl)urea is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](N)CNC(=O)Nc3ccc4c(c3)CCC4)C2)nc2ccccc21.

What is the InChIKey of 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2,3-dihydro-1H-inden-5-yl)urea?

The InChIKey is KVRIQGFNDBEOIO-DNQXCXABSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-39-16-6-15-36-27-11-3-2-10-26(27)34-29(36)23-9-5-14-35(20-23)28(37)18-24(31)19-32-30(38)33-25-13-12-21-7-4-8-22(21)17-25/h2-3,10-13,17,23-24H,4-9,14-16,18-20,31H2,1H3,(H2,32,33,38)/t23-,24-/m1/s1.

What are the key properties of 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2,3-dihydro-1H-inden-5-yl)urea?

1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2,3-dihydro-1H-inden-5-yl)urea has a molecular weight of 532.69 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2,3-dihydro-1H-inden-5-yl)urea is sourced from PubChem (CID 66786488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).