tert-butyl N-[5-amino-6-[[6-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate

C28H54N6O7 — CID 88884072

About tert-butyl N-[5-amino-6-[[6-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate

tert-butyl N-[5-amino-6-[[6-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate (PubChem CID 88884072) has the molecular formula C28H54N6O7 and a molecular weight of 586.78 g/mol. Its IUPAC name is tert-butyl N-[5-amino-6-[[6-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-6-[[6-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
• PubChem CID: 88884072
• Molecular Formula: C28H54N6O7
• Molecular Weight: 586.78 g/mol
• Exact Mass: 586.41
• IUPAC Name: tert-butyl N-[5-amino-6-[[6-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCC(N)C(=O)NCCCCC(C=O)NC(=O)C(N)CCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H54N6O7/c1-27(2,3)40-25(38)32-17-11-8-14-21(29)23(36)31-16-10-7-13-20(19-35)34-24(37)22(30)15-9-12-18-33-26(39)41-28(4,5)6/h19-22H,7-18,29-30H2,1-6H3,(H,31,36)(H,32,38)(H,33,39)(H,34,37)
• InChIKey: QXGQLTQBHZJRNT-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 203.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.78
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-6-[[6-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-6-[[6-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate (CID 88884072) is tert-butyl N-[5-amino-6-[[6-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-6-[[6-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-6-[[6-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCCC(N)C(=O)NCCCCC(C=O)NC(=O)C(N)CCCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-amino-6-[[6-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate?

The InChIKey is QXGQLTQBHZJRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N6O7/c1-27(2,3)40-25(38)32-17-11-8-14-21(29)23(36)31-16-10-7-13-20(19-35)34-24(37)22(30)15-9-12-18-33-26(39)41-28(4,5)6/h19-22H,7-18,29-30H2,1-6H3,(H,31,36)(H,32,38)(H,33,39)(H,34,37).

What are the key properties of tert-butyl N-[5-amino-6-[[6-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate?

tert-butyl N-[5-amino-6-[[6-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 586.78 g/mol, XLogP of 2.00, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-6-[[6-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 88884072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).