[(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-[(2R,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate;carbon dioxide

C44H66N8O10S — CID 160516600

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-[(2R,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate;carbon dioxide

[(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-[(2R,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate;carbon dioxide (PubChem CID 160516600) has the molecular formula C44H66N8O10S and a molecular weight of 899.12 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-[(2R,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate;carbon dioxide.

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-[(2R,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate;carbon dioxide
• PubChem CID: 160516600
• Molecular Formula: C44H66N8O10S
• Molecular Weight: 899.12 g/mol
• Exact Mass: 898.46
• 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-[(2R,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate;carbon dioxide
• 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](CC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1.O=C=O
• InChI: InChI=1S/C43H66N8O8S.CO2/c1-9-13-31(22-30-15-16-37(53)33(23-30)47-40(55)17-20-58-21-18-45-49-44)46-41(56)34-26-60-42(48-34)39(59-29(6)52)25-36(27(3)4)51(8)43(57)32(28(5)10-2)24-38(54)35-14-11-12-19-50(35)7;2-1-3/h15-16,23,26-28,31-32,35-36,39,53H,9-14,17-22,24-25H2,1-8H3,(H,46,56)(H,47,55);/t28-,31+,32+,35+,36+,39+;/m0./s1
• InChIKey: QTSXKXWMFCOBJN-ZZUOFEHESA-N
• XLogP: 6.64
• TPSA: 250.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.12
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[(2R,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate;carbon dioxide?

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-[(2R,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate;carbon dioxide (CID 160516600) 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-[(2R,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate;carbon dioxide.

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-[(2R,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate;carbon dioxide?

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-[(2R,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate;carbon dioxide 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](CC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1.O=C=O.

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-[(2R,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate;carbon dioxide?

The InChIKey is QTSXKXWMFCOBJN-ZZUOFEHESA-N. The full InChI is InChI=1S/C43H66N8O8S.CO2/c1-9-13-31(22-30-15-16-37(53)33(23-30)47-40(55)17-20-58-21-18-45-49-44)46-41(56)34-26-60-42(48-34)39(59-29(6)52)25-36(27(3)4)51(8)43(57)32(28(5)10-2)24-38(54)35-14-11-12-19-50(35)7;2-1-3/h15-16,23,26-28,31-32,35-36,39,53H,9-14,17-22,24-25H2,1-8H3,(H,46,56)(H,47,55);/t28-,31+,32+,35+,36+,39+;/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-[(2R,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate;carbon dioxide?

[(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-[(2R,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate;carbon dioxide has a molecular weight of 899.12 g/mol, XLogP of 6.64, 25 rotatable bonds, 3 hydrogen bond donors, and 14 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-[(2R,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate;carbon dioxide is sourced from PubChem (CID 160516600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).