carbon dioxide;[(1R,3R)-1-[4-[[(2R)-1-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate

C47H66N6O11S — CID 158129893

About carbon dioxide;[(1R,3R)-1-[4-[[(2R)-1-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,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-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate (PubChem CID 158129893) has the molecular formula C47H66N6O11S and a molecular weight of 923.14 g/mol. Its IUPAC name is carbon dioxide;[(1R,3R)-1-[4-[[(2R)-1-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate.

Molecular Properties

• Compound Name: carbon dioxide;[(1R,3R)-1-[4-[[(2R)-1-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate
• PubChem CID: 158129893
• Molecular Formula: C47H66N6O11S
• Molecular Weight: 923.14 g/mol
• Exact Mass: 922.45
• IUPAC Name: carbon dioxide;[(1R,3R)-1-[4-[[(2R)-1-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate
• SMILES: CCC[C@H](Cc1ccc(O)c(NC(=O)CCCN2C(=O)C=CC2=O)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/C46H66N6O9S.CO2/c1-9-14-32(23-31-17-18-38(54)34(24-31)48-41(56)16-13-22-52-42(57)19-20-43(52)58)47-44(59)35-27-62-45(49-35)40(61-30(6)53)26-37(28(3)4)51(8)46(60)33(29(5)10-2)25-39(55)36-15-11-12-21-50(36)7;2-1-3/h17-20,24,27-29,32-33,36-37,40,54H,9-16,21-23,25-26H2,1-8H3,(H,47,59)(H,48,56);/t29-,32+,33-,36+,37+,40+;/m0./s1
• InChIKey: FSQIVMMERDWTOA-PZOPUMIGSA-N
• XLogP: 5.63
• TPSA: 229.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.14
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;[(1R,3R)-1-[4-[[(2R)-1-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate?

The IUPAC name of carbon dioxide;[(1R,3R)-1-[4-[[(2R)-1-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate (CID 158129893) is carbon dioxide;[(1R,3R)-1-[4-[[(2R)-1-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate.

What is the SMILES notation for carbon dioxide;[(1R,3R)-1-[4-[[(2R)-1-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate?

The canonical SMILES for carbon dioxide;[(1R,3R)-1-[4-[[(2R)-1-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate is CCC[C@H](Cc1ccc(O)c(NC(=O)CCCN2C(=O)C=CC2=O)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 carbon dioxide;[(1R,3R)-1-[4-[[(2R)-1-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate?

The InChIKey is FSQIVMMERDWTOA-PZOPUMIGSA-N. The full InChI is InChI=1S/C46H66N6O9S.CO2/c1-9-14-32(23-31-17-18-38(54)34(24-31)48-41(56)16-13-22-52-42(57)19-20-43(52)58)47-44(59)35-27-62-45(49-35)40(61-30(6)53)26-37(28(3)4)51(8)46(60)33(29(5)10-2)25-39(55)36-15-11-12-21-50(36)7;2-1-3/h17-20,24,27-29,32-33,36-37,40,54H,9-16,21-23,25-26H2,1-8H3,(H,47,59)(H,48,56);/t29-,32+,33-,36+,37+,40+;/m0./s1.

What are the key properties of carbon dioxide;[(1R,3R)-1-[4-[[(2R)-1-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,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-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate has a molecular weight of 923.14 g/mol, XLogP of 5.63, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;[(1R,3R)-1-[4-[[(2R)-1-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate is sourced from PubChem (CID 158129893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).