[(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-methyl-4-oxo-5-pyrrolidin-1-ylhexanoyl]-methylamino]-1-[4-[[(2R)-1-[3-[[(2R,5R)-9-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]-2,5-dimethyl-4,7-dioxononanoyl]amino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate

C65H98N6O15S — CID 158187934

About [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-methyl-4-oxo-5-pyrrolidin-1-ylhexanoyl]-methylamino]-1-[4-[[(2R)-1-[3-[[(2R,5R)-9-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]-2,5-dimethyl-4,7-dioxononanoyl]amino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate

[(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-methyl-4-oxo-5-pyrrolidin-1-ylhexanoyl]-methylamino]-1-[4-[[(2R)-1-[3-[[(2R,5R)-9-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]-2,5-dimethyl-4,7-dioxononanoyl]amino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate (PubChem CID 158187934) has the molecular formula C65H98N6O15S and a molecular weight of 1235.59 g/mol. Its IUPAC name is [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-methyl-4-oxo-5-pyrrolidin-1-ylhexanoyl]-methylamino]-1-[4-[[(2R)-1-[3-[[(2R,5R)-9-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]-2,5-dimethyl-4,7-dioxononanoyl]amino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-methyl-4-oxo-5-pyrrolidin-1-ylhexanoyl]-methylamino]-1-[4-[[(2R)-1-[3-[[(2R,5R)-9-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]-2,5-dimethyl-4,7-dioxononanoyl]amino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate
• PubChem CID: 158187934
• Molecular Formula: C65H98N6O15S
• Molecular Weight: 1235.59 g/mol
• Exact Mass: 1234.68
• IUPAC Name: [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-methyl-4-oxo-5-pyrrolidin-1-ylhexanoyl]-methylamino]-1-[4-[[(2R)-1-[3-[[(2R,5R)-9-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]-2,5-dimethyl-4,7-dioxononanoyl]amino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate
• SMILES: CCC[C@H](Cc1ccc(O)c(NC(=O)[C@H](C)CC(=O)[C@H](C)CC(=O)CCOCCOCCOCCCC(=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(C)(C)N2CCCC2)[C@@H](C)CC)OC(C)=O)n1
• InChI: InChI=1S/C65H98N6O15S/c1-12-18-48(66-62(81)53-41-87-63(68-53)57(86-46(8)72)40-54(42(3)4)69(11)64(82)51(43(5)13-2)39-58(77)65(9,10)70-26-14-15-27-70)37-47-21-22-55(75)52(38-47)67-61(80)45(7)36-56(76)44(6)35-50(74)25-30-84-32-34-85-33-31-83-29-17-20-49(73)19-16-28-71-59(78)23-24-60(71)79/h21-24,38,41-45,48,51,54,57,75H,12-20,25-37,39-40H2,1-11H3,(H,66,81)(H,67,80)/t43-,44+,45+,48+,51-,54+,57+/m0/s1
• InChIKey: OGRFXOJLMNNDHA-HNAJVXKQSA-N
• XLogP: 8.59
• TPSA: 274.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 43
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.59
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-methyl-4-oxo-5-pyrrolidin-1-ylhexanoyl]-methylamino]-1-[4-[[(2R)-1-[3-[[(2R,5R)-9-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]-2,5-dimethyl-4,7-dioxononanoyl]amino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate?

The IUPAC name of [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-methyl-4-oxo-5-pyrrolidin-1-ylhexanoyl]-methylamino]-1-[4-[[(2R)-1-[3-[[(2R,5R)-9-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]-2,5-dimethyl-4,7-dioxononanoyl]amino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate (CID 158187934) is [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-methyl-4-oxo-5-pyrrolidin-1-ylhexanoyl]-methylamino]-1-[4-[[(2R)-1-[3-[[(2R,5R)-9-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]-2,5-dimethyl-4,7-dioxononanoyl]amino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate.

What is the SMILES notation for [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-methyl-4-oxo-5-pyrrolidin-1-ylhexanoyl]-methylamino]-1-[4-[[(2R)-1-[3-[[(2R,5R)-9-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]-2,5-dimethyl-4,7-dioxononanoyl]amino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate?

The canonical SMILES for [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-methyl-4-oxo-5-pyrrolidin-1-ylhexanoyl]-methylamino]-1-[4-[[(2R)-1-[3-[[(2R,5R)-9-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]-2,5-dimethyl-4,7-dioxononanoyl]amino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate is CCC[C@H](Cc1ccc(O)c(NC(=O)[C@H](C)CC(=O)[C@H](C)CC(=O)CCOCCOCCOCCCC(=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(C)(C)N2CCCC2)[C@@H](C)CC)OC(C)=O)n1.

What is the InChIKey of [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-methyl-4-oxo-5-pyrrolidin-1-ylhexanoyl]-methylamino]-1-[4-[[(2R)-1-[3-[[(2R,5R)-9-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]-2,5-dimethyl-4,7-dioxononanoyl]amino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate?

The InChIKey is OGRFXOJLMNNDHA-HNAJVXKQSA-N. The full InChI is InChI=1S/C65H98N6O15S/c1-12-18-48(66-62(81)53-41-87-63(68-53)57(86-46(8)72)40-54(42(3)4)69(11)64(82)51(43(5)13-2)39-58(77)65(9,10)70-26-14-15-27-70)37-47-21-22-55(75)52(38-47)67-61(80)45(7)36-56(76)44(6)35-50(74)25-30-84-32-34-85-33-31-83-29-17-20-49(73)19-16-28-71-59(78)23-24-60(71)79/h21-24,38,41-45,48,51,54,57,75H,12-20,25-37,39-40H2,1-11H3,(H,66,81)(H,67,80)/t43-,44+,45+,48+,51-,54+,57+/m0/s1.

What are the key properties of [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-methyl-4-oxo-5-pyrrolidin-1-ylhexanoyl]-methylamino]-1-[4-[[(2R)-1-[3-[[(2R,5R)-9-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]-2,5-dimethyl-4,7-dioxononanoyl]amino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate?

[(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-methyl-4-oxo-5-pyrrolidin-1-ylhexanoyl]-methylamino]-1-[4-[[(2R)-1-[3-[[(2R,5R)-9-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]-2,5-dimethyl-4,7-dioxononanoyl]amino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate has a molecular weight of 1235.59 g/mol, XLogP of 8.59, 43 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-methyl-4-oxo-5-pyrrolidin-1-ylhexanoyl]-methylamino]-1-[4-[[(2R)-1-[3-[[(2R,5R)-9-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]-2,5-dimethyl-4,7-dioxononanoyl]amino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate is sourced from PubChem (CID 158187934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).