(2R)-N-[(3R)-6-(carbamoylamino)-1-(3-cyclotridecylcyclopentyl)-2-oxohexan-3-yl]-2-(4-cycloundecylanilino)-3-(1H-indol-3-yl)propanamide

C53H81N5O3 — CID 146534277

About (2R)-N-[(3R)-6-(carbamoylamino)-1-(3-cyclotridecylcyclopentyl)-2-oxohexan-3-yl]-2-(4-cycloundecylanilino)-3-(1H-indol-3-yl)propanamide

(2R)-N-[(3R)-6-(carbamoylamino)-1-(3-cyclotridecylcyclopentyl)-2-oxohexan-3-yl]-2-(4-cycloundecylanilino)-3-(1H-indol-3-yl)propanamide (PubChem CID 146534277) has the molecular formula C53H81N5O3 and a molecular weight of 836.26 g/mol. Its IUPAC name is (2R)-N-[(3R)-6-(carbamoylamino)-1-(3-cyclotridecylcyclopentyl)-2-oxohexan-3-yl]-2-(4-cycloundecylanilino)-3-(1H-indol-3-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(3R)-6-(carbamoylamino)-1-(3-cyclotridecylcyclopentyl)-2-oxohexan-3-yl]-2-(4-cycloundecylanilino)-3-(1H-indol-3-yl)propanamide
• PubChem CID: 146534277
• Molecular Formula: C53H81N5O3
• Molecular Weight: 836.26 g/mol
• Exact Mass: 835.63
• IUPAC Name: (2R)-N-[(3R)-6-(carbamoylamino)-1-(3-cyclotridecylcyclopentyl)-2-oxohexan-3-yl]-2-(4-cycloundecylanilino)-3-(1H-indol-3-yl)propanamide
• SMILES: NC(=O)NCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc(C2CCCCCCCCCC2)cc1)C(=O)CC1CCC(C2CCCCCCCCCCCC2)C1
• InChI: InChI=1S/C53H81N5O3/c54-53(61)55-35-21-28-49(51(59)37-40-29-30-44(36-40)42-24-17-13-7-3-1-2-4-8-14-18-25-42)58-52(60)50(38-45-39-56-48-27-20-19-26-47(45)48)57-46-33-31-43(32-34-46)41-22-15-11-9-5-6-10-12-16-23-41/h19-20,26-27,31-34,39-42,44,49-50,56-57H,1-18,21-25,28-30,35-38H2,(H,58,60)(H3,54,55,61)/t40?,44?,49-,50-/m1/s1
• InChIKey: XGSLEYBBNBZGEL-DICYXBQVSA-N
• XLogP: 12.81
• TPSA: 129.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.26
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3R)-6-(carbamoylamino)-1-(3-cyclotridecylcyclopentyl)-2-oxohexan-3-yl]-2-(4-cycloundecylanilino)-3-(1H-indol-3-yl)propanamide?

The IUPAC name of (2R)-N-[(3R)-6-(carbamoylamino)-1-(3-cyclotridecylcyclopentyl)-2-oxohexan-3-yl]-2-(4-cycloundecylanilino)-3-(1H-indol-3-yl)propanamide (CID 146534277) is (2R)-N-[(3R)-6-(carbamoylamino)-1-(3-cyclotridecylcyclopentyl)-2-oxohexan-3-yl]-2-(4-cycloundecylanilino)-3-(1H-indol-3-yl)propanamide.

What is the SMILES notation for (2R)-N-[(3R)-6-(carbamoylamino)-1-(3-cyclotridecylcyclopentyl)-2-oxohexan-3-yl]-2-(4-cycloundecylanilino)-3-(1H-indol-3-yl)propanamide?

The canonical SMILES for (2R)-N-[(3R)-6-(carbamoylamino)-1-(3-cyclotridecylcyclopentyl)-2-oxohexan-3-yl]-2-(4-cycloundecylanilino)-3-(1H-indol-3-yl)propanamide is NC(=O)NCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc(C2CCCCCCCCCC2)cc1)C(=O)CC1CCC(C2CCCCCCCCCCCC2)C1.

What is the InChIKey of (2R)-N-[(3R)-6-(carbamoylamino)-1-(3-cyclotridecylcyclopentyl)-2-oxohexan-3-yl]-2-(4-cycloundecylanilino)-3-(1H-indol-3-yl)propanamide?

The InChIKey is XGSLEYBBNBZGEL-DICYXBQVSA-N. The full InChI is InChI=1S/C53H81N5O3/c54-53(61)55-35-21-28-49(51(59)37-40-29-30-44(36-40)42-24-17-13-7-3-1-2-4-8-14-18-25-42)58-52(60)50(38-45-39-56-48-27-20-19-26-47(45)48)57-46-33-31-43(32-34-46)41-22-15-11-9-5-6-10-12-16-23-41/h19-20,26-27,31-34,39-42,44,49-50,56-57H,1-18,21-25,28-30,35-38H2,(H,58,60)(H3,54,55,61)/t40?,44?,49-,50-/m1/s1.

What are the key properties of (2R)-N-[(3R)-6-(carbamoylamino)-1-(3-cyclotridecylcyclopentyl)-2-oxohexan-3-yl]-2-(4-cycloundecylanilino)-3-(1H-indol-3-yl)propanamide?

(2R)-N-[(3R)-6-(carbamoylamino)-1-(3-cyclotridecylcyclopentyl)-2-oxohexan-3-yl]-2-(4-cycloundecylanilino)-3-(1H-indol-3-yl)propanamide has a molecular weight of 836.26 g/mol, XLogP of 12.81, 15 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3R)-6-(carbamoylamino)-1-(3-cyclotridecylcyclopentyl)-2-oxohexan-3-yl]-2-(4-cycloundecylanilino)-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 146534277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).