tert-butyl 4-[3-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]butanoate

C37H67N5O12 — CID 158941725

About tert-butyl 4-[3-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]butanoate

tert-butyl 4-[3-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]butanoate (PubChem CID 158941725) has the molecular formula C37H67N5O12 and a molecular weight of 773.97 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]butanoate
• PubChem CID: 158941725
• Molecular Formula: C37H67N5O12
• Molecular Weight: 773.97 g/mol
• Exact Mass: 773.48
• IUPAC Name: tert-butyl 4-[3-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]butanoate
• SMILES: CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCCC(=O)CCC(=O)N(O)CCCCCNC(=O)CCOCCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H67N5O12/c1-30(43)40(50)25-13-7-10-23-38-32(45)19-21-35(48)42(52)26-12-6-5-9-16-31(44)18-20-34(47)41(51)27-14-8-11-24-39-33(46)22-29-53-28-15-17-36(49)54-37(2,3)4/h50-52H,5-29H2,1-4H3,(H,38,45)(H,39,46)
• InChIKey: JKIGVBQULIOFLR-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 232.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.97
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]butanoate?

The IUPAC name of tert-butyl 4-[3-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]butanoate (CID 158941725) is tert-butyl 4-[3-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]butanoate.

What is the SMILES notation for tert-butyl 4-[3-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]butanoate?

The canonical SMILES for tert-butyl 4-[3-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]butanoate is CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCCC(=O)CCC(=O)N(O)CCCCCNC(=O)CCOCCCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[3-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]butanoate?

The InChIKey is JKIGVBQULIOFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H67N5O12/c1-30(43)40(50)25-13-7-10-23-38-32(45)19-21-35(48)42(52)26-12-6-5-9-16-31(44)18-20-34(47)41(51)27-14-8-11-24-39-33(46)22-29-53-28-15-17-36(49)54-37(2,3)4/h50-52H,5-29H2,1-4H3,(H,38,45)(H,39,46).

What are the key properties of tert-butyl 4-[3-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]butanoate?

tert-butyl 4-[3-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]butanoate has a molecular weight of 773.97 g/mol, XLogP of 3.84, 32 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]butanoate is sourced from PubChem (CID 158941725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).