[(1R,3R)-1-[4-[[(2R)-1-[4-[(3R,6S)-6-[3-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-2,5-dioxoheptyl]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate

C64H96N6O14S — CID 160620360

IUPAC[(1R,3R)-1-[4-[[(2R)-1-[4-[(3R,6S)-6-[3-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-2,5-dioxoheptyl]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate
SMILESCCC[C@H](Cc1ccc(CC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCOCCOCCOCCCC(=O)CCCN2C(=O)C=CC2=O)cc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1
InChIInChI=1S/C64H96N6O14S/c1-11-17-49(66-62(79)52-41-85-63(67-52)58(84-46(8)71)40-54(42(3)4)69(10)64(80)51(43(5)12-2)39-57(75)53-20-13-14-28-68(53)9)37-47-21-23-48(24-22-47)38-55(73)44(6)36-56(74)45(7)65-59(76)27-31-82-33-35-83-34-32-81-30-16-19-50(72)18-15-29-70-60(77)25-26-61(70)78/h21-26,41-45,49,51,53-54,58H,11-20,27-40H2,1-10H3,(H,65,76)(H,66,79)/t43-,44+,45-,49+,51-,53?,54+,58+/m0/s1
InChIKeyVKQWMMNGHOGLQK-ZCVDLWRZSA-N
MW1205.57 g/mol
LogP7.57
Rot. Bonds42

About [(1R,3R)-1-[4-[[(2R)-1-[4-[(3R,6S)-6-[3-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-2,5-dioxoheptyl]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate

[(1R,3R)-1-[4-[[(2R)-1-[4-[(3R,6S)-6-[3-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-2,5-dioxoheptyl]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate (PubChem CID 160620360) has the molecular formula C64H96N6O14S and a molecular weight of 1205.57 g/mol. Its IUPAC name is [(1R,3R)-1-[4-[[(2R)-1-[4-[(3R,6S)-6-[3-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-2,5-dioxoheptyl]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate.

Molecular Properties

Compound Name[(1R,3R)-1-[4-[[(2R)-1-[4-[(3R,6S)-6-[3-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-2,5-dioxoheptyl]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate
PubChem CID160620360
Molecular FormulaC64H96N6O14S
Molecular Weight1205.57 g/mol
Exact Mass1204.67
IUPAC Name[(1R,3R)-1-[4-[[(2R)-1-[4-[(3R,6S)-6-[3-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-2,5-dioxoheptyl]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate
SMILESCCC[C@H](Cc1ccc(CC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCOCCOCCOCCCC(=O)CCCN2C(=O)C=CC2=O)cc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1
InChIInChI=1S/C64H96N6O14S/c1-11-17-49(66-62(79)52-41-85-63(67-52)58(84-46(8)71)40-54(42(3)4)69(10)64(80)51(43(5)12-2)39-57(75)53-20-13-14-28-68(53)9)37-47-21-23-48(24-22-47)38-55(73)44(6)36-56(74)45(7)65-59(76)27-31-82-33-35-83-34-32-81-30-16-19-50(72)18-15-29-70-60(77)25-26-61(70)78/h21-26,41-45,49,51,53-54,58H,11-20,27-40H2,1-10H3,(H,65,76)(H,66,79)/t43-,44+,45-,49+,51-,53?,54+,58+/m0/s1
InChIKeyVKQWMMNGHOGLQK-ZCVDLWRZSA-N
XLogP7.57
TPSA254.29 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds42
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.57
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(1R,3R)-1-[4-[[(2R)-1-[4-[(3R,6S)-6-[3-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-2,5-dioxoheptyl]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate with MolForge

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Related Compounds

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
[(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
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-phosphonooxyphenyl]-2-methylpentanoic acid
CID 159382035
(4R)-5-[4-[(3S)-8-amino-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,8-dioxooctyl]phenyl]-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
CID 161184685
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-phosphonooxycarbonyloxyphenyl]-2-methylpentanoic acid
CID 160628431
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-phosphonooxyphenyl]-2-methylpentanoic acid
CID 159382029
CID 159016344
CID 159016344
[4-methyl-3-[methyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[(4-methyl-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 161155097
[(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
[(1R,3R)-1-[4-[[(2R)-1-[4-hydroxy-3-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]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 158419459
(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 158927688
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 157452068

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-[4-[[(2R)-1-[4-[(3R,6S)-6-[3-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-2,5-dioxoheptyl]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate?
The IUPAC name of [(1R,3R)-1-[4-[[(2R)-1-[4-[(3R,6S)-6-[3-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-2,5-dioxoheptyl]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate (CID 160620360) is [(1R,3R)-1-[4-[[(2R)-1-[4-[(3R,6S)-6-[3-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-2,5-dioxoheptyl]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate.
What is the SMILES notation for [(1R,3R)-1-[4-[[(2R)-1-[4-[(3R,6S)-6-[3-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-2,5-dioxoheptyl]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate?
The canonical SMILES for [(1R,3R)-1-[4-[[(2R)-1-[4-[(3R,6S)-6-[3-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-2,5-dioxoheptyl]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate is CCC[C@H](Cc1ccc(CC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCOCCOCCOCCCC(=O)CCCN2C(=O)C=CC2=O)cc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1.
What is the InChIKey of [(1R,3R)-1-[4-[[(2R)-1-[4-[(3R,6S)-6-[3-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-2,5-dioxoheptyl]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate?
The InChIKey is VKQWMMNGHOGLQK-ZCVDLWRZSA-N. The full InChI is InChI=1S/C64H96N6O14S/c1-11-17-49(66-62(79)52-41-85-63(67-52)58(84-46(8)71)40-54(42(3)4)69(10)64(80)51(43(5)12-2)39-57(75)53-20-13-14-28-68(53)9)37-47-21-23-48(24-22-47)38-55(73)44(6)36-56(74)45(7)65-59(76)27-31-82-33-35-83-34-32-81-30-16-19-50(72)18-15-29-70-60(77)25-26-61(70)78/h21-26,41-45,49,51,53-54,58H,11-20,27-40H2,1-10H3,(H,65,76)(H,66,79)/t43-,44+,45-,49+,51-,53?,54+,58+/m0/s1.
What are the key properties of [(1R,3R)-1-[4-[[(2R)-1-[4-[(3R,6S)-6-[3-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-2,5-dioxoheptyl]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate?
[(1R,3R)-1-[4-[[(2R)-1-[4-[(3R,6S)-6-[3-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-2,5-dioxoheptyl]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate has a molecular weight of 1205.57 g/mol, XLogP of 7.57, 42 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-[4-[[(2R)-1-[4-[(3R,6S)-6-[3-[2-[2-[7-(2,5-dioxopyrrol-1-yl)-4-oxoheptoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-2,5-dioxoheptyl]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate is sourced from PubChem (CID 160620360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).