(2R,4S)-4-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyphenyl]-2-methylpentanoic acid

C47H66N6O14S — CID 135229217

IUPAC(2R,4S)-4-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyphenyl]-2-methylpentanoic acid
SMILESCCCC(=O)OCN(C(=O)[C@H](NC(=O)[C@@H]1CCCCN1C)C(C)CC)[C@@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@H](Cc2ccc(OC(=O)ON3C(=O)CCC3=O)cc2)C[C@@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C47H66N6O14S/c1-9-13-40(57)64-26-52(45(60)41(28(5)10-2)50-43(59)35-14-11-12-21-51(35)8)36(27(3)4)24-37(65-30(7)54)44-49-34(25-68-44)42(58)48-32(22-29(6)46(61)62)23-31-15-17-33(18-16-31)66-47(63)67-53-38(55)19-20-39(53)56/h15-18,25,27-29,32,35-37,41H,9-14,19-24,26H2,1-8H3,(H,48,58)(H,50,59)(H,61,62)/t28?,29-,32+,35+,36+,37+,41-/m1/s1
InChIKeyWMQMLKJUYZQMIY-LXLXKYMTSA-N
MW971.14 g/mol
LogP5.34
Rot. Bonds24

About (2R,4S)-4-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyphenyl]-2-methylpentanoic acid

(2R,4S)-4-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyphenyl]-2-methylpentanoic acid (PubChem CID 135229217) has the molecular formula C47H66N6O14S and a molecular weight of 971.14 g/mol. Its IUPAC name is (2R,4S)-4-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyphenyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name(2R,4S)-4-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyphenyl]-2-methylpentanoic acid
PubChem CID135229217
Molecular FormulaC47H66N6O14S
Molecular Weight971.14 g/mol
Exact Mass970.44
IUPAC Name(2R,4S)-4-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyphenyl]-2-methylpentanoic acid
SMILESCCCC(=O)OCN(C(=O)[C@H](NC(=O)[C@@H]1CCCCN1C)C(C)CC)[C@@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@H](Cc2ccc(OC(=O)ON3C(=O)CCC3=O)cc2)C[C@@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C47H66N6O14S/c1-9-13-40(57)64-26-52(45(60)41(28(5)10-2)50-43(59)35-14-11-12-21-51(35)8)36(27(3)4)24-37(65-30(7)54)44-49-34(25-68-44)42(58)48-32(22-29(6)46(61)62)23-31-15-17-33(18-16-31)66-47(63)67-53-38(55)19-20-39(53)56/h15-18,25,27-29,32,35-37,41H,9-14,19-24,26H2,1-8H3,(H,48,58)(H,50,59)(H,61,62)/t28?,29-,32+,35+,36+,37+,41-/m1/s1
InChIKeyWMQMLKJUYZQMIY-LXLXKYMTSA-N
XLogP5.34
TPSA257.45 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.14
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R,4S)-4-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyphenyl]-2-methylpentanoic acid with MolForge

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Related Compounds

(2R,4R)-4-[[2-[(1S,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 162903947
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid
CID 118680757
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoate
CID 90196205
(2R,4S)-4-[[2-[(1S,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 102420705
[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
CID 42598155
4-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid
CID 123853195
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 67618335
(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
[[(1R)-1-acetyloxy-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
CID 89098553
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(propoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 130457974
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 59497227
[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-5-[3-[hydroxy(dimethyl)silyl]propylamino]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
CID 147358242

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyphenyl]-2-methylpentanoic acid?
The IUPAC name of (2R,4S)-4-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyphenyl]-2-methylpentanoic acid (CID 135229217) is (2R,4S)-4-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyphenyl]-2-methylpentanoic acid.
What is the SMILES notation for (2R,4S)-4-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyphenyl]-2-methylpentanoic acid?
The canonical SMILES for (2R,4S)-4-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyphenyl]-2-methylpentanoic acid is CCCC(=O)OCN(C(=O)[C@H](NC(=O)[C@@H]1CCCCN1C)C(C)CC)[C@@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@H](Cc2ccc(OC(=O)ON3C(=O)CCC3=O)cc2)C[C@@H](C)C(=O)O)cs1)C(C)C.
What is the InChIKey of (2R,4S)-4-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyphenyl]-2-methylpentanoic acid?
The InChIKey is WMQMLKJUYZQMIY-LXLXKYMTSA-N. The full InChI is InChI=1S/C47H66N6O14S/c1-9-13-40(57)64-26-52(45(60)41(28(5)10-2)50-43(59)35-14-11-12-21-51(35)8)36(27(3)4)24-37(65-30(7)54)44-49-34(25-68-44)42(58)48-32(22-29(6)46(61)62)23-31-15-17-33(18-16-31)66-47(63)67-53-38(55)19-20-39(53)56/h15-18,25,27-29,32,35-37,41H,9-14,19-24,26H2,1-8H3,(H,48,58)(H,50,59)(H,61,62)/t28?,29-,32+,35+,36+,37+,41-/m1/s1.
What are the key properties of (2R,4S)-4-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyphenyl]-2-methylpentanoic acid?
(2R,4S)-4-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyphenyl]-2-methylpentanoic acid has a molecular weight of 971.14 g/mol, XLogP of 5.34, 24 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyphenyl]-2-methylpentanoic acid is sourced from PubChem (CID 135229217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).