tert-butyl formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C42H79N5O11 — CID 145300742

About tert-butyl formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

tert-butyl formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 145300742) has the molecular formula C42H79N5O11 and a molecular weight of 830.12 g/mol. Its IUPAC name is tert-butyl formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: tert-butyl formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 145300742
• Molecular Formula: C42H79N5O11
• Molecular Weight: 830.12 g/mol
• Exact Mass: 829.58
• IUPAC Name: tert-butyl formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CCC(NC(=O)NC(CCCCNC(=O)CCCCCCC(=O)NCCCCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC=O
• InChI: InChI=1S/C37H69N5O9.C5H10O2/c1-35(2,3)49-31(45)23-22-28(33(47)51-37(7,8)9)42-34(48)41-27(32(46)50-36(4,5)6)19-15-18-26-40-30(44)21-14-11-10-13-20-29(43)39-25-17-12-16-24-38;1-5(2,3)7-4-6/h27-28H,10-26,38H2,1-9H3,(H,39,43)(H,40,44)(H2,41,42,48);4H,1-3H3
• InChIKey: QIFRKHAMJQLQAI-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 230.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.12
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of tert-butyl formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 145300742) is tert-butyl formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for tert-butyl formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for tert-butyl formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CCC(NC(=O)NC(CCCCNC(=O)CCCCCCC(=O)NCCCCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC=O.

What is the InChIKey of tert-butyl formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is QIFRKHAMJQLQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H69N5O9.C5H10O2/c1-35(2,3)49-31(45)23-22-28(33(47)51-37(7,8)9)42-34(48)41-27(32(46)50-36(4,5)6)19-15-18-26-40-30(44)21-14-11-10-13-20-29(43)39-25-17-12-16-24-38;1-5(2,3)7-4-6/h27-28H,10-26,38H2,1-9H3,(H,39,43)(H,40,44)(H2,41,42,48);4H,1-3H3.

What are the key properties of tert-butyl formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

tert-butyl formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 830.12 g/mol, XLogP of 5.66, 25 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 145300742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).