tert-butyl N-[6-amino-1-[[4-(2-aminohexanoylamino)-1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamate

C27H53N7O6 — CID 166963922

About tert-butyl N-[6-amino-1-[[4-(2-aminohexanoylamino)-1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[6-amino-1-[[4-(2-aminohexanoylamino)-1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 166963922) has the molecular formula C27H53N7O6 and a molecular weight of 571.76 g/mol. Its IUPAC name is tert-butyl N-[6-amino-1-[[4-(2-aminohexanoylamino)-1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-amino-1-[[4-(2-aminohexanoylamino)-1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 166963922
• Molecular Formula: C27H53N7O6
• Molecular Weight: 571.76 g/mol
• Exact Mass: 571.41
• IUPAC Name: tert-butyl N-[6-amino-1-[[4-(2-aminohexanoylamino)-1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamate
• SMILES: CCCCC(N)C(=O)NCCC(NC(=O)C(CCCCN)NC(=O)OC(C)(C)C)C(=O)NC(CCCC)C(N)=O
• InChI: InChI=1S/C27H53N7O6/c1-6-8-12-18(29)23(36)31-17-15-21(25(38)32-19(22(30)35)13-9-7-2)33-24(37)20(14-10-11-16-28)34-26(39)40-27(3,4)5/h18-21H,6-17,28-29H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)(H,33,37)(H,34,39)
• InChIKey: WEKGQUMOPXGDJD-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 220.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.76
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	7
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 tert-butyl N-[6-amino-1-[[4-(2-aminohexanoylamino)-1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[6-amino-1-[[4-(2-aminohexanoylamino)-1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamate (CID 166963922) is tert-butyl N-[6-amino-1-[[4-(2-aminohexanoylamino)-1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[6-amino-1-[[4-(2-aminohexanoylamino)-1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[6-amino-1-[[4-(2-aminohexanoylamino)-1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamate is CCCCC(N)C(=O)NCCC(NC(=O)C(CCCCN)NC(=O)OC(C)(C)C)C(=O)NC(CCCC)C(N)=O.

What is the InChIKey of tert-butyl N-[6-amino-1-[[4-(2-aminohexanoylamino)-1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The InChIKey is WEKGQUMOPXGDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N7O6/c1-6-8-12-18(29)23(36)31-17-15-21(25(38)32-19(22(30)35)13-9-7-2)33-24(37)20(14-10-11-16-28)34-26(39)40-27(3,4)5/h18-21H,6-17,28-29H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)(H,33,37)(H,34,39).

What are the key properties of tert-butyl N-[6-amino-1-[[4-(2-aminohexanoylamino)-1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

tert-butyl N-[6-amino-1-[[4-(2-aminohexanoylamino)-1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 571.76 g/mol, XLogP of 0.68, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-amino-1-[[4-(2-aminohexanoylamino)-1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 166963922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).