(4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid

C47H68N7O12PS3 — CID 129195195

IUPAC(4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)c(NC(=O)CCCSSc3ccccn3)c2)CC(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C47H68N7O12PS3/c1-9-29(4)42(52-44(58)36-15-11-13-21-53(36)7)46(59)54(8)37(28(2)3)26-39(65-31(6)55)45-51-35(27-68-45)43(57)49-33(23-30(5)47(60)61)24-32-18-19-38(66-67(62,63)64)34(25-32)50-40(56)16-14-22-69-70-41-17-10-12-20-48-41/h10,12,17-20,25,27-30,33,36-37,39,42H,9,11,13-16,21-24,26H2,1-8H3,(H,49,57)(H,50,56)(H,52,58)(H,60,61)(H2,62,63,64)/t29-,30?,33+,36+,37?,39+,42-/m0/s1
InChIKeyUJZQIRPCLVARKX-YBJLDDNVSA-N
MW1050.27 g/mol
LogP7.11
Rot. Bonds27

About (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid

(4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid (PubChem CID 129195195) has the molecular formula C47H68N7O12PS3 and a molecular weight of 1050.27 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid
PubChem CID129195195
Molecular FormulaC47H68N7O12PS3
Molecular Weight1050.27 g/mol
Exact Mass1049.38
IUPAC Name(4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)c(NC(=O)CCCSSc3ccccn3)c2)CC(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C47H68N7O12PS3/c1-9-29(4)42(52-44(58)36-15-11-13-21-53(36)7)46(59)54(8)37(28(2)3)26-39(65-31(6)55)45-51-35(27-68-45)43(57)49-33(23-30(5)47(60)61)24-32-18-19-38(66-67(62,63)64)34(25-32)50-40(56)16-14-22-69-70-41-17-10-12-20-48-41/h10,12,17-20,25,27-30,33,36-37,39,42H,9,11,13-16,21-24,26H2,1-8H3,(H,49,57)(H,50,56)(H,52,58)(H,60,61)(H2,62,63,64)/t29-,30?,33+,36+,37?,39+,42-/m0/s1
InChIKeyUJZQIRPCLVARKX-YBJLDDNVSA-N
XLogP7.11
TPSA266.99 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001050.27
LogP ≤ 57.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid with MolForge

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Related Compounds

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-(4-sulfanylbutanoylamino)phenyl]pentanoic acid
CID 129195669
(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
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 172790895
(2S,4R)-4-[[2-[(1S,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138456077
(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
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid
CID 155376003
(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-[4-(phosphonooxymethoxy)-3-(4-sulfanylbutanoylamino)phenyl]pentanoic acid
CID 161270833
[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 59197625
4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 169493684
2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-N-[4-methyl-5-oxo-1-phenyl-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-1,3-thiazole-4-carboxamide
CID 123793290
(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-[3-[4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]butanoylamino]-4-sulfooxyphenyl]pentanoic acid
CID 161388334
(2S,4R)-4-[[2-[(1R,3R)-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]-2-methyl-5-phenylpentanoic acid
CID 138456061

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid?
The IUPAC name of (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid (CID 129195195) is (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid.
What is the SMILES notation for (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid?
The canonical SMILES for (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)c(NC(=O)CCCSSc3ccccn3)c2)CC(C)C(=O)O)cs1)C(C)C.
What is the InChIKey of (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid?
The InChIKey is UJZQIRPCLVARKX-YBJLDDNVSA-N. The full InChI is InChI=1S/C47H68N7O12PS3/c1-9-29(4)42(52-44(58)36-15-11-13-21-53(36)7)46(59)54(8)37(28(2)3)26-39(65-31(6)55)45-51-35(27-68-45)43(57)49-33(23-30(5)47(60)61)24-32-18-19-38(66-67(62,63)64)34(25-32)50-40(56)16-14-22-69-70-41-17-10-12-20-48-41/h10,12,17-20,25,27-30,33,36-37,39,42H,9,11,13-16,21-24,26H2,1-8H3,(H,49,57)(H,50,56)(H,52,58)(H,60,61)(H2,62,63,64)/t29-,30?,33+,36+,37?,39+,42-/m0/s1.
What are the key properties of (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid?
(4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid has a molecular weight of 1050.27 g/mol, XLogP of 7.11, 27 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid is sourced from PubChem (CID 129195195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).