4-[(E)-3-[[3-[(2S)-1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid

C60H90N8O13S — CID 138691912

IUPAC4-[(E)-3-[[3-[(2S)-1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid
SMILESCCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(/C=C/c1ccc(S(=O)(=O)O)cc1)Cc1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCC(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C60H90N8O13S/c1-12-41(6)56(66(9)60(76)54(39(2)3)62-59(75)55(40(4)5)65(8)34-20-25-50(70)64-63-49(69)24-17-14-18-35-68-51(71)32-33-52(68)72)48(80-10)38-53(73)67-36-19-23-47(67)57(81-11)42(7)58(74)61-45(37-44-21-15-13-16-22-44)29-26-43-27-30-46(31-28-43)82(77,78)79/h13,15-16,21-22,26-33,39-42,45,47-48,54-57H,12,14,17-20,23-25,34-38H2,1-11H3,(H,61,74)(H,62,75)(H,63,69)(H,64,70)(H,77,78,79)/b29-26+/t41?,42?,45?,47-,48?,54?,55?,56?,57?/m0/s1
InChIKeyAQYIRJBPYFDIFG-XNDQERBDSA-N
MW1163.49 g/mol
LogP5.10
Rot. Bonds33

About 4-[(E)-3-[[3-[(2S)-1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid

4-[(E)-3-[[3-[(2S)-1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid (PubChem CID 138691912) has the molecular formula C60H90N8O13S and a molecular weight of 1163.49 g/mol. Its IUPAC name is 4-[(E)-3-[[3-[(2S)-1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(E)-3-[[3-[(2S)-1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid
PubChem CID138691912
Molecular FormulaC60H90N8O13S
Molecular Weight1163.49 g/mol
Exact Mass1162.63
IUPAC Name4-[(E)-3-[[3-[(2S)-1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid
SMILESCCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(/C=C/c1ccc(S(=O)(=O)O)cc1)Cc1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCC(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C60H90N8O13S/c1-12-41(6)56(66(9)60(76)54(39(2)3)62-59(75)55(40(4)5)65(8)34-20-25-50(70)64-63-49(69)24-17-14-18-35-68-51(71)32-33-52(68)72)48(80-10)38-53(73)67-36-19-23-47(67)57(81-11)42(7)58(74)61-45(37-44-21-15-13-16-22-44)29-26-43-27-30-46(31-28-43)82(77,78)79/h13,15-16,21-22,26-33,39-42,45,47-48,54-57H,12,14,17-20,23-25,34-38H2,1-11H3,(H,61,74)(H,62,75)(H,63,69)(H,64,70)(H,77,78,79)/b29-26+/t41?,42?,45?,47-,48?,54?,55?,56?,57?/m0/s1
InChIKeyAQYIRJBPYFDIFG-XNDQERBDSA-N
XLogP5.10
TPSA270.47 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.49
LogP ≤ 55.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[(E)-3-[[3-[(2S)-1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-[1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 123531212
4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(Z,2S)-1,4-diphenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
CID 66547905
4-[(3R)-3-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropyl]amino]-4-phenylbutyl]benzenesulfonic acid
CID 138691875
(2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-benzylsulfonyl-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide
CID 89428151
4-[(3S)-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-1-oxobutan-2-yl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid
CID 123167482
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[hexyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 155468083
4-[[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
CID 71004085
2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[1-[2-[3-[[3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 123817474
N-[1-[2-[5-[2-[3-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]cyclopropyl]-3-methyl-1-oxobutan-2-yl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide
CID 123496454
4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
CID 56952078
4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
CID 56952595
N-[1-[2-[3-[(1-benzylsulfonyl-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 123403862

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[3-[(2S)-1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid?
The IUPAC name of 4-[(E)-3-[[3-[(2S)-1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid (CID 138691912) is 4-[(E)-3-[[3-[(2S)-1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(E)-3-[[3-[(2S)-1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid?
The canonical SMILES for 4-[(E)-3-[[3-[(2S)-1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid is CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(/C=C/c1ccc(S(=O)(=O)O)cc1)Cc1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCC(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of 4-[(E)-3-[[3-[(2S)-1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid?
The InChIKey is AQYIRJBPYFDIFG-XNDQERBDSA-N. The full InChI is InChI=1S/C60H90N8O13S/c1-12-41(6)56(66(9)60(76)54(39(2)3)62-59(75)55(40(4)5)65(8)34-20-25-50(70)64-63-49(69)24-17-14-18-35-68-51(71)32-33-52(68)72)48(80-10)38-53(73)67-36-19-23-47(67)57(81-11)42(7)58(74)61-45(37-44-21-15-13-16-22-44)29-26-43-27-30-46(31-28-43)82(77,78)79/h13,15-16,21-22,26-33,39-42,45,47-48,54-57H,12,14,17-20,23-25,34-38H2,1-11H3,(H,61,74)(H,62,75)(H,63,69)(H,64,70)(H,77,78,79)/b29-26+/t41?,42?,45?,47-,48?,54?,55?,56?,57?/m0/s1.
What are the key properties of 4-[(E)-3-[[3-[(2S)-1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid?
4-[(E)-3-[[3-[(2S)-1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid has a molecular weight of 1163.49 g/mol, XLogP of 5.10, 33 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[3-[(2S)-1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid is sourced from PubChem (CID 138691912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).