5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[2-[[8-(hexadec-9-enoylamino)-7-hydroxy-6,9-dioxo-1,5-diazonane-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid

C44H75N9O16 — CID 163062364

About 5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[2-[[8-(hexadec-9-enoylamino)-7-hydroxy-6,9-dioxo-1,5-diazonane-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid

5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[2-[[8-(hexadec-9-enoylamino)-7-hydroxy-6,9-dioxo-1,5-diazonane-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid (PubChem CID 163062364) has the molecular formula C44H75N9O16 and a molecular weight of 986.13 g/mol. Its IUPAC name is 5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[2-[[8-(hexadec-9-enoylamino)-7-hydroxy-6,9-dioxo-1,5-diazonane-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[2-[[8-(hexadec-9-enoylamino)-7-hydroxy-6,9-dioxo-1,5-diazonane-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
• PubChem CID: 163062364
• Molecular Formula: C44H75N9O16
• Molecular Weight: 986.13 g/mol
• Exact Mass: 985.53
• IUPAC Name: 5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[2-[[8-(hexadec-9-enoylamino)-7-hydroxy-6,9-dioxo-1,5-diazonane-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
• SMILES: CCCCCCC=CCCCCCCCC(=O)NC1C(=O)NC(C(=O)NC(CO)C(=O)NC(CCCN(O)C(C)=O)C(=O)NC(CO)C(=O)NC(CCCN(O)C(C)=O)C(=O)O)CCNC(=O)C1O
• InChI: InChI=1S/C44H75N9O16/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-35(58)51-36-37(59)43(65)45-23-22-31(47-42(36)64)39(61)50-33(26-54)40(62)46-30(19-17-24-52(68)28(2)56)38(60)49-34(27-55)41(63)48-32(44(66)67)20-18-25-53(69)29(3)57/h9-10,30-34,36-37,54-55,59,68-69H,4-8,11-27H2,1-3H3,(H,45,65)(H,46,62)(H,47,64)(H,48,63)(H,49,60)(H,50,61)(H,51,58)(H,66,67)
• InChIKey: OCPXGGLXMCBXGP-UHFFFAOYSA-N
• XLogP: -1.86
• TPSA: 382.77 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.13
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[2-[[8-(hexadec-9-enoylamino)-7-hydroxy-6,9-dioxo-1,5-diazonane-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid?

The IUPAC name of 5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[2-[[8-(hexadec-9-enoylamino)-7-hydroxy-6,9-dioxo-1,5-diazonane-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid (CID 163062364) is 5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[2-[[8-(hexadec-9-enoylamino)-7-hydroxy-6,9-dioxo-1,5-diazonane-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid.

What is the SMILES notation for 5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[2-[[8-(hexadec-9-enoylamino)-7-hydroxy-6,9-dioxo-1,5-diazonane-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid?

The canonical SMILES for 5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[2-[[8-(hexadec-9-enoylamino)-7-hydroxy-6,9-dioxo-1,5-diazonane-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid is CCCCCCC=CCCCCCCCC(=O)NC1C(=O)NC(C(=O)NC(CO)C(=O)NC(CCCN(O)C(C)=O)C(=O)NC(CO)C(=O)NC(CCCN(O)C(C)=O)C(=O)O)CCNC(=O)C1O.

What is the InChIKey of 5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[2-[[8-(hexadec-9-enoylamino)-7-hydroxy-6,9-dioxo-1,5-diazonane-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid?

The InChIKey is OCPXGGLXMCBXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H75N9O16/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-35(58)51-36-37(59)43(65)45-23-22-31(47-42(36)64)39(61)50-33(26-54)40(62)46-30(19-17-24-52(68)28(2)56)38(60)49-34(27-55)41(63)48-32(44(66)67)20-18-25-53(69)29(3)57/h9-10,30-34,36-37,54-55,59,68-69H,4-8,11-27H2,1-3H3,(H,45,65)(H,46,62)(H,47,64)(H,48,63)(H,49,60)(H,50,61)(H,51,58)(H,66,67).

What are the key properties of 5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[2-[[8-(hexadec-9-enoylamino)-7-hydroxy-6,9-dioxo-1,5-diazonane-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid?

5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[2-[[8-(hexadec-9-enoylamino)-7-hydroxy-6,9-dioxo-1,5-diazonane-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid has a molecular weight of 986.13 g/mol, XLogP of -1.86, 33 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[2-[[8-(hexadec-9-enoylamino)-7-hydroxy-6,9-dioxo-1,5-diazonane-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid is sourced from PubChem (CID 163062364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).