[(1R,3R)-1-[4-[[(2R)-1-[3-[3-(2-azidoethoxy)propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate

C42H65N9O8S — CID 165377792

About [(1R,3R)-1-[4-[[(2R)-1-[3-[3-(2-azidoethoxy)propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate

[(1R,3R)-1-[4-[[(2R)-1-[3-[3-(2-azidoethoxy)propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate (PubChem CID 165377792) has the molecular formula C42H65N9O8S and a molecular weight of 856.10 g/mol. Its IUPAC name is [(1R,3R)-1-[4-[[(2R)-1-[3-[3-(2-azidoethoxy)propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-1-[4-[[(2R)-1-[3-[3-(2-azidoethoxy)propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate
• PubChem CID: 165377792
• Molecular Formula: C42H65N9O8S
• Molecular Weight: 856.10 g/mol
• Exact Mass: 855.47
• IUPAC Name: [(1R,3R)-1-[4-[[(2R)-1-[3-[3-(2-azidoethoxy)propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate
• SMILES: CCC[C@H](Cc1ccc(O)c(NC(=O)CCOCCN=[N+]=[N-])c1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1
• InChI: InChI=1S/C42H65N9O8S/c1-9-13-30(22-29-15-16-35(53)31(23-29)46-37(54)17-20-58-21-18-44-49-43)45-39(55)32-25-60-41(47-32)36(59-28(6)52)24-34(26(3)4)51(8)42(57)38(27(5)10-2)48-40(56)33-14-11-12-19-50(33)7/h15-16,23,25-27,30,33-34,36,38,53H,9-14,17-22,24H2,1-8H3,(H,45,55)(H,46,54)(H,48,56)/t27-,30+,33+,34+,36+,38-/m0/s1
• InChIKey: HMTHPSCGNIOETK-SZVRLLHLSA-N
• XLogP: 6.14
• TPSA: 228.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.10
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-[4-[[(2R)-1-[3-[3-(2-azidoethoxy)propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?

The IUPAC name of [(1R,3R)-1-[4-[[(2R)-1-[3-[3-(2-azidoethoxy)propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate (CID 165377792) is [(1R,3R)-1-[4-[[(2R)-1-[3-[3-(2-azidoethoxy)propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate.

What is the SMILES notation for [(1R,3R)-1-[4-[[(2R)-1-[3-[3-(2-azidoethoxy)propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?

The canonical SMILES for [(1R,3R)-1-[4-[[(2R)-1-[3-[3-(2-azidoethoxy)propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate is CCC[C@H](Cc1ccc(O)c(NC(=O)CCOCCN=[N+]=[N-])c1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1.

What is the InChIKey of [(1R,3R)-1-[4-[[(2R)-1-[3-[3-(2-azidoethoxy)propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?

The InChIKey is HMTHPSCGNIOETK-SZVRLLHLSA-N. The full InChI is InChI=1S/C42H65N9O8S/c1-9-13-30(22-29-15-16-35(53)31(23-29)46-37(54)17-20-58-21-18-44-49-43)45-39(55)32-25-60-41(47-32)36(59-28(6)52)24-34(26(3)4)51(8)42(57)38(27(5)10-2)48-40(56)33-14-11-12-19-50(33)7/h15-16,23,25-27,30,33-34,36,38,53H,9-14,17-22,24H2,1-8H3,(H,45,55)(H,46,54)(H,48,56)/t27-,30+,33+,34+,36+,38-/m0/s1.

What are the key properties of [(1R,3R)-1-[4-[[(2R)-1-[3-[3-(2-azidoethoxy)propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?

[(1R,3R)-1-[4-[[(2R)-1-[3-[3-(2-azidoethoxy)propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate has a molecular weight of 856.10 g/mol, XLogP of 6.14, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-1-[4-[[(2R)-1-[3-[3-(2-azidoethoxy)propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate is sourced from PubChem (CID 165377792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).