1-[(2R,7R)-2-(4-aminobutyl)-8-methyl-4-oxo-7-(propan-2-ylcarbamoylamino)nonyl]-3-[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]urea

C33H54N6O4 — CID 162218023

About 1-[(2R,7R)-2-(4-aminobutyl)-8-methyl-4-oxo-7-(propan-2-ylcarbamoylamino)nonyl]-3-[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]urea

1-[(2R,7R)-2-(4-aminobutyl)-8-methyl-4-oxo-7-(propan-2-ylcarbamoylamino)nonyl]-3-[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]urea (PubChem CID 162218023) has the molecular formula C33H54N6O4 and a molecular weight of 598.83 g/mol. Its IUPAC name is 1-[(2R,7R)-2-(4-aminobutyl)-8-methyl-4-oxo-7-(propan-2-ylcarbamoylamino)nonyl]-3-[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(2R,7R)-2-(4-aminobutyl)-8-methyl-4-oxo-7-(propan-2-ylcarbamoylamino)nonyl]-3-[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]urea
• PubChem CID: 162218023
• Molecular Formula: C33H54N6O4
• Molecular Weight: 598.83 g/mol
• Exact Mass: 598.42
• IUPAC Name: 1-[(2R,7R)-2-(4-aminobutyl)-8-methyl-4-oxo-7-(propan-2-ylcarbamoylamino)nonyl]-3-[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]urea
• SMILES: CC(=O)CC[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC[C@H](CCCCN)CC(=O)CC[C@@H](NC(=O)NC(C)C)C(C)C
• InChI: InChI=1S/C33H54N6O4/c1-22(2)30(39-33(43)37-23(3)4)16-15-28(41)18-25(10-8-9-17-34)20-36-32(42)38-27(14-13-24(5)40)19-26-21-35-31-12-7-6-11-29(26)31/h6-7,11-12,21-23,25,27,30,35H,8-10,13-20,34H2,1-5H3,(H2,36,38,42)(H2,37,39,43)/t25-,27-,30-/m1/s1
• InChIKey: COADQFAYUGGIJC-OGBYTVIASA-N
• XLogP: 4.96
• TPSA: 158.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.83
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,7R)-2-(4-aminobutyl)-8-methyl-4-oxo-7-(propan-2-ylcarbamoylamino)nonyl]-3-[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]urea?

The IUPAC name of 1-[(2R,7R)-2-(4-aminobutyl)-8-methyl-4-oxo-7-(propan-2-ylcarbamoylamino)nonyl]-3-[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]urea (CID 162218023) is 1-[(2R,7R)-2-(4-aminobutyl)-8-methyl-4-oxo-7-(propan-2-ylcarbamoylamino)nonyl]-3-[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]urea.

What is the SMILES notation for 1-[(2R,7R)-2-(4-aminobutyl)-8-methyl-4-oxo-7-(propan-2-ylcarbamoylamino)nonyl]-3-[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]urea?

The canonical SMILES for 1-[(2R,7R)-2-(4-aminobutyl)-8-methyl-4-oxo-7-(propan-2-ylcarbamoylamino)nonyl]-3-[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]urea is CC(=O)CC[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC[C@H](CCCCN)CC(=O)CC[C@@H](NC(=O)NC(C)C)C(C)C.

What is the InChIKey of 1-[(2R,7R)-2-(4-aminobutyl)-8-methyl-4-oxo-7-(propan-2-ylcarbamoylamino)nonyl]-3-[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]urea?

The InChIKey is COADQFAYUGGIJC-OGBYTVIASA-N. The full InChI is InChI=1S/C33H54N6O4/c1-22(2)30(39-33(43)37-23(3)4)16-15-28(41)18-25(10-8-9-17-34)20-36-32(42)38-27(14-13-24(5)40)19-26-21-35-31-12-7-6-11-29(26)31/h6-7,11-12,21-23,25,27,30,35H,8-10,13-20,34H2,1-5H3,(H2,36,38,42)(H2,37,39,43)/t25-,27-,30-/m1/s1.

What are the key properties of 1-[(2R,7R)-2-(4-aminobutyl)-8-methyl-4-oxo-7-(propan-2-ylcarbamoylamino)nonyl]-3-[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]urea?

1-[(2R,7R)-2-(4-aminobutyl)-8-methyl-4-oxo-7-(propan-2-ylcarbamoylamino)nonyl]-3-[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]urea has a molecular weight of 598.83 g/mol, XLogP of 4.96, 20 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,7R)-2-(4-aminobutyl)-8-methyl-4-oxo-7-(propan-2-ylcarbamoylamino)nonyl]-3-[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]urea is sourced from PubChem (CID 162218023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).