1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylcarbamoylamino)hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea

C43H79N15O6 — CID 59254249

About 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylcarbamoylamino)hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea

1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylcarbamoylamino)hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea (PubChem CID 59254249) has the molecular formula C43H79N15O6 and a molecular weight of 902.20 g/mol. Its IUPAC name is 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylcarbamoylamino)hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylcarbamoylamino)hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea
• PubChem CID: 59254249
• Molecular Formula: C43H79N15O6
• Molecular Weight: 902.20 g/mol
• Exact Mass: 901.63
• IUPAC Name: 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylcarbamoylamino)hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea
• SMILES: CNC(=O)NC[C@H](CCCCN)NC(=O)NC[C@@H](NC(=O)NC[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC[C@H](CCCCN)NC(=O)NC[C@@H](NC(=O)NC(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C43H79N15O6/c1-27(2)36(25-51-40(61)54-31(14-10-12-18-44)22-48-38(59)46-7)57-42(63)50-24-33(20-30-21-47-35-17-9-8-16-34(30)35)56-39(60)49-23-32(15-11-13-19-45)55-41(62)52-26-37(28(3)4)58-43(64)53-29(5)6/h8-9,16-17,21,27-29,31-33,36-37,47H,10-15,18-20,22-26,44-45H2,1-7H3,(H2,46,48,59)(H2,49,56,60)(H2,50,57,63)(H2,51,54,61)(H2,52,55,62)(H2,53,58,64)/t31-,32-,33-,36+,37+/m0/s1
• InChIKey: WLOVGZRBVMPEOI-HADUEHSUSA-N
• XLogP: 1.96
• TPSA: 314.61 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.20
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylcarbamoylamino)hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea?

The IUPAC name of 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylcarbamoylamino)hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea (CID 59254249) is 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylcarbamoylamino)hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea.

What is the SMILES notation for 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylcarbamoylamino)hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea?

The canonical SMILES for 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylcarbamoylamino)hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea is CNC(=O)NC[C@H](CCCCN)NC(=O)NC[C@@H](NC(=O)NC[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC[C@H](CCCCN)NC(=O)NC[C@@H](NC(=O)NC(C)C)C(C)C)C(C)C.

What is the InChIKey of 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylcarbamoylamino)hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea?

The InChIKey is WLOVGZRBVMPEOI-HADUEHSUSA-N. The full InChI is InChI=1S/C43H79N15O6/c1-27(2)36(25-51-40(61)54-31(14-10-12-18-44)22-48-38(59)46-7)57-42(63)50-24-33(20-30-21-47-35-17-9-8-16-34(30)35)56-39(60)49-23-32(15-11-13-19-45)55-41(62)52-26-37(28(3)4)58-43(64)53-29(5)6/h8-9,16-17,21,27-29,31-33,36-37,47H,10-15,18-20,22-26,44-45H2,1-7H3,(H2,46,48,59)(H2,49,56,60)(H2,50,57,63)(H2,51,54,61)(H2,52,55,62)(H2,53,58,64)/t31-,32-,33-,36+,37+/m0/s1.

What are the key properties of 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylcarbamoylamino)hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea?

1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylcarbamoylamino)hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea has a molecular weight of 902.20 g/mol, XLogP of 1.96, 28 rotatable bonds, 15 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylcarbamoylamino)hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea is sourced from PubChem (CID 59254249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).