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

C60H94N8O12S — CID 138691875

IUPAC4-[(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
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@H](C)CN[C@H](CCc1ccc(S(=O)(=O)O)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCC(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C60H94N8O12S/c1-12-42(6)57(66(9)60(75)55(40(2)3)62-59(74)56(41(4)5)65(8)34-20-25-51(70)64-63-50(69)24-17-14-18-35-68-52(71)32-33-53(68)72)49(79-10)38-54(73)67-36-19-23-48(67)58(80-11)43(7)39-61-46(37-45-21-15-13-16-22-45)29-26-44-27-30-47(31-28-44)81(76,77)78/h13,15-16,21-22,27-28,30-33,40-43,46,48-49,55-58,61H,12,14,17-20,23-26,29,34-39H2,1-11H3,(H,62,74)(H,63,69)(H,64,70)(H,76,77,78)/t42-,43+,46+,48-,49+,55-,56-,57-,58+/m0/s1
InChIKeyFELNKBZUGCEBLF-HIWBCSGPSA-N
MW1151.52 g/mol
LogP5.50
Rot. Bonds35

About 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

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 (PubChem CID 138691875) has the molecular formula C60H94N8O12S and a molecular weight of 1151.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID138691875
Molecular FormulaC60H94N8O12S
Molecular Weight1151.52 g/mol
Exact Mass1150.67
IUPAC Name4-[(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
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@H](C)CN[C@H](CCc1ccc(S(=O)(=O)O)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCC(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C60H94N8O12S/c1-12-42(6)57(66(9)60(75)55(40(2)3)62-59(74)56(41(4)5)65(8)34-20-25-51(70)64-63-50(69)24-17-14-18-35-68-52(71)32-33-53(68)72)49(79-10)38-54(73)67-36-19-23-48(67)58(80-11)43(7)39-61-46(37-45-21-15-13-16-22-45)29-26-44-27-30-47(31-28-44)81(76,77)78/h13,15-16,21-22,27-28,30-33,40-43,46,48-49,55-58,61H,12,14,17-20,23-26,29,34-39H2,1-11H3,(H,62,74)(H,63,69)(H,64,70)(H,76,77,78)/t42-,43+,46+,48-,49+,55-,56-,57-,58+/m0/s1
InChIKeyFELNKBZUGCEBLF-HIWBCSGPSA-N
XLogP5.50
TPSA253.40 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds35
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.52
LogP ≤ 55.50
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-[(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 with MolForge

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Related Compounds

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
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
(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
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
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
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
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 126596136
N-[(Z)-1-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;methane
CID 172961722
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
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
N-[1-[2-[3-[[1-amino-3-(4-butylphenyl)-1-oxopropan-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-(1,6-diethyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 123518393
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@H](C)CN[C@H](CCc1ccc(S(=O)(=O)O)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCC(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of 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?
The InChIKey is FELNKBZUGCEBLF-HIWBCSGPSA-N. The full InChI is InChI=1S/C60H94N8O12S/c1-12-42(6)57(66(9)60(75)55(40(2)3)62-59(74)56(41(4)5)65(8)34-20-25-51(70)64-63-50(69)24-17-14-18-35-68-52(71)32-33-53(68)72)49(79-10)38-54(73)67-36-19-23-48(67)58(80-11)43(7)39-61-46(37-45-21-15-13-16-22-45)29-26-44-27-30-47(31-28-44)81(76,77)78/h13,15-16,21-22,27-28,30-33,40-43,46,48-49,55-58,61H,12,14,17-20,23-26,29,34-39H2,1-11H3,(H,62,74)(H,63,69)(H,64,70)(H,76,77,78)/t42-,43+,46+,48-,49+,55-,56-,57-,58+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1151.52 g/mol, XLogP of 5.50, 35 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138691875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).