(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[(1,2-dimethylpiperidine-2-carbonyl)amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid

C56H85N9O11S — CID 118431279

IUPAC(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[(1,2-dimethylpiperidine-2-carbonyl)amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1(C)CCCCN1C)C(=O)N(CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)C(CCCCN)NC(=O)CCCCCN3C(=O)C=CC3=O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C56H85N9O11S/c1-10-36(5)49(62-55(75)56(8)27-15-18-29-63(56)9)53(72)64(11-2)44(35(3)4)33-45(76-38(7)66)52-61-43(34-77-52)51(71)59-41(31-37(6)54(73)74)32-39-21-23-40(24-22-39)58-50(70)42(19-14-16-28-57)60-46(67)20-13-12-17-30-65-47(68)25-26-48(65)69/h21-26,34-37,41-42,44-45,49H,10-20,27-33,57H2,1-9H3,(H,58,70)(H,59,71)(H,60,67)(H,62,75)(H,73,74)/t36-,37-,41+,42?,44+,45+,49-,56?/m0/s1
InChIKeyGPNVEPVMVLEAPS-MNGIEBDHSA-N
MW1092.41 g/mol
LogP5.91
Rot. Bonds32

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[(1,2-dimethylpiperidine-2-carbonyl)amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[(1,2-dimethylpiperidine-2-carbonyl)amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid (PubChem CID 118431279) has the molecular formula C56H85N9O11S and a molecular weight of 1092.41 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[(1,2-dimethylpiperidine-2-carbonyl)amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[(1,2-dimethylpiperidine-2-carbonyl)amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid
PubChem CID118431279
Molecular FormulaC56H85N9O11S
Molecular Weight1092.41 g/mol
Exact Mass1091.61
IUPAC Name(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[(1,2-dimethylpiperidine-2-carbonyl)amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1(C)CCCCN1C)C(=O)N(CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)C(CCCCN)NC(=O)CCCCCN3C(=O)C=CC3=O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C56H85N9O11S/c1-10-36(5)49(62-55(75)56(8)27-15-18-29-63(56)9)53(72)64(11-2)44(35(3)4)33-45(76-38(7)66)52-61-43(34-77-52)51(71)59-41(31-37(6)54(73)74)32-39-21-23-40(24-22-39)58-50(70)42(19-14-16-28-57)60-46(67)20-13-12-17-30-65-47(68)25-26-48(65)69/h21-26,34-37,41-42,44-45,49H,10-20,27-33,57H2,1-9H3,(H,58,70)(H,59,71)(H,60,67)(H,62,75)(H,73,74)/t36-,37-,41+,42?,44+,45+,49-,56?/m0/s1
InChIKeyGPNVEPVMVLEAPS-MNGIEBDHSA-N
XLogP5.91
TPSA279.84 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001092.41
LogP ≤ 55.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[(1,2-dimethylpiperidine-2-carbonyl)amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid
CID 163430457
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid
CID 131998996
4-[[2-[1-acetyloxy-3-[[2-[(1,2-dimethylpyrrolidine-2-carbonyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2-methylpentanoic acid
CID 139291193
(2S,4S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methylpentanoic acid
CID 174025376
4-[[2-[1-acetyloxy-3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]phenyl]-2-methylpentanoic acid
CID 137361056
(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]phenyl]-2-methylpentanoic acid
CID 130343485
(2S,4R)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
CID 130343005
[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-[4-[[(2R,4S)-5-hydrazinyl-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate
CID 155014310
[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]amino]carbamic acid
CID 175361801
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118949547
(1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-7-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 134510884
(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid
CID 162529976

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[(1,2-dimethylpiperidine-2-carbonyl)amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid?
The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[(1,2-dimethylpiperidine-2-carbonyl)amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid (CID 118431279) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[(1,2-dimethylpiperidine-2-carbonyl)amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid.
What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[(1,2-dimethylpiperidine-2-carbonyl)amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid?
The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[(1,2-dimethylpiperidine-2-carbonyl)amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)C1(C)CCCCN1C)C(=O)N(CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)C(CCCCN)NC(=O)CCCCCN3C(=O)C=CC3=O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.
What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[(1,2-dimethylpiperidine-2-carbonyl)amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid?
The InChIKey is GPNVEPVMVLEAPS-MNGIEBDHSA-N. The full InChI is InChI=1S/C56H85N9O11S/c1-10-36(5)49(62-55(75)56(8)27-15-18-29-63(56)9)53(72)64(11-2)44(35(3)4)33-45(76-38(7)66)52-61-43(34-77-52)51(71)59-41(31-37(6)54(73)74)32-39-21-23-40(24-22-39)58-50(70)42(19-14-16-28-57)60-46(67)20-13-12-17-30-65-47(68)25-26-48(65)69/h21-26,34-37,41-42,44-45,49H,10-20,27-33,57H2,1-9H3,(H,58,70)(H,59,71)(H,60,67)(H,62,75)(H,73,74)/t36-,37-,41+,42?,44+,45+,49-,56?/m0/s1.
What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[(1,2-dimethylpiperidine-2-carbonyl)amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid?
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[(1,2-dimethylpiperidine-2-carbonyl)amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid has a molecular weight of 1092.41 g/mol, XLogP of 5.91, 32 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[(1,2-dimethylpiperidine-2-carbonyl)amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 118431279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).