(2S)-4-[[2-[1-acetyloxy-3-[[5-[butyl(methyl)amino]-4-oxopentanoyl]-(3-methylbutanoyloxymethyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-amino-3-methylbutanoyl)oxyphenyl]-2-methylpentanoic acid

C45H69N5O11S — CID 144728189

IUPAC(2S)-4-[[2-[1-acetyloxy-3-[[5-[butyl(methyl)amino]-4-oxopentanoyl]-(3-methylbutanoyloxymethyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-amino-3-methylbutanoyl)oxyphenyl]-2-methylpentanoic acid
SMILESCCCCN(C)CC(=O)CCC(=O)N(COC(=O)CC(C)C)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(OC(=O)C(N)C(C)C)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C45H69N5O11S/c1-11-12-19-49(10)24-34(52)15-18-39(53)50(26-59-40(54)20-27(2)3)37(28(4)5)23-38(60-31(9)51)43-48-36(25-62-43)42(55)47-33(21-30(8)44(56)57)22-32-13-16-35(17-14-32)61-45(58)41(46)29(6)7/h13-14,16-17,25,27-30,33,37-38,41H,11-12,15,18-24,26,46H2,1-10H3,(H,47,55)(H,56,57)/t30-,33?,37?,38?,41?/m0/s1
InChIKeyFYZBMALXORNASX-HVSVNVRLSA-N
MW888.14 g/mol
LogP5.96
Rot. Bonds28

About (2S)-4-[[2-[1-acetyloxy-3-[[5-[butyl(methyl)amino]-4-oxopentanoyl]-(3-methylbutanoyloxymethyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-amino-3-methylbutanoyl)oxyphenyl]-2-methylpentanoic acid

(2S)-4-[[2-[1-acetyloxy-3-[[5-[butyl(methyl)amino]-4-oxopentanoyl]-(3-methylbutanoyloxymethyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-amino-3-methylbutanoyl)oxyphenyl]-2-methylpentanoic acid (PubChem CID 144728189) has the molecular formula C45H69N5O11S and a molecular weight of 888.14 g/mol. Its IUPAC name is (2S)-4-[[2-[1-acetyloxy-3-[[5-[butyl(methyl)amino]-4-oxopentanoyl]-(3-methylbutanoyloxymethyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-amino-3-methylbutanoyl)oxyphenyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-4-[[2-[1-acetyloxy-3-[[5-[butyl(methyl)amino]-4-oxopentanoyl]-(3-methylbutanoyloxymethyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-amino-3-methylbutanoyl)oxyphenyl]-2-methylpentanoic acid
PubChem CID144728189
Molecular FormulaC45H69N5O11S
Molecular Weight888.14 g/mol
Exact Mass887.47
IUPAC Name(2S)-4-[[2-[1-acetyloxy-3-[[5-[butyl(methyl)amino]-4-oxopentanoyl]-(3-methylbutanoyloxymethyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-amino-3-methylbutanoyl)oxyphenyl]-2-methylpentanoic acid
SMILESCCCCN(C)CC(=O)CCC(=O)N(COC(=O)CC(C)C)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(OC(=O)C(N)C(C)C)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C45H69N5O11S/c1-11-12-19-49(10)24-34(52)15-18-39(53)50(26-59-40(54)20-27(2)3)37(28(4)5)23-38(60-31(9)51)43-48-36(25-62-43)42(55)47-33(21-30(8)44(56)57)22-32-13-16-35(17-14-32)61-45(58)41(46)29(6)7/h13-14,16-17,25,27-30,33,37-38,41H,11-12,15,18-24,26,46H2,1-10H3,(H,47,55)(H,56,57)/t30-,33?,37?,38?,41?/m0/s1
InChIKeyFYZBMALXORNASX-HVSVNVRLSA-N
XLogP5.96
TPSA224.83 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.14
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-4-[[2-[1-acetyloxy-3-[[5-[butyl(methyl)amino]-4-oxopentanoyl]-(3-methylbutanoyloxymethyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-amino-3-methylbutanoyl)oxyphenyl]-2-methylpentanoic acid with MolForge

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Related Compounds

[[1-acetyloxy-1-[4-[(5-amino-4-methyl-5-oxo-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-(3-methylpentanoyl)amino]methyl 3-methylbutanoate
CID 123908394
(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 130382834
5-(4-aminophenyl)-2-methyl-4-[[2-[4-methyl-1-(methylcarbamoyloxy)-3-[pentanoyl(propyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 144685327
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118447359
(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
4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-aminoethylamino)phenyl]-2,2-dimethylpentanoic acid
CID 166909436
4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid
CID 154959336
(2S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138725176
(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 130456455
butane;ethane;N-ethyl-N-methylbutan-1-amine;[3-[(2-formamidoacetyl)-(pent-1-en-2-yloxymethyl)amino]-1-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate
CID 144728230
(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
methyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate
CID 145146380

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-[1-acetyloxy-3-[[5-[butyl(methyl)amino]-4-oxopentanoyl]-(3-methylbutanoyloxymethyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-amino-3-methylbutanoyl)oxyphenyl]-2-methylpentanoic acid?
The IUPAC name of (2S)-4-[[2-[1-acetyloxy-3-[[5-[butyl(methyl)amino]-4-oxopentanoyl]-(3-methylbutanoyloxymethyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-amino-3-methylbutanoyl)oxyphenyl]-2-methylpentanoic acid (CID 144728189) is (2S)-4-[[2-[1-acetyloxy-3-[[5-[butyl(methyl)amino]-4-oxopentanoyl]-(3-methylbutanoyloxymethyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-amino-3-methylbutanoyl)oxyphenyl]-2-methylpentanoic acid.
What is the SMILES notation for (2S)-4-[[2-[1-acetyloxy-3-[[5-[butyl(methyl)amino]-4-oxopentanoyl]-(3-methylbutanoyloxymethyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-amino-3-methylbutanoyl)oxyphenyl]-2-methylpentanoic acid?
The canonical SMILES for (2S)-4-[[2-[1-acetyloxy-3-[[5-[butyl(methyl)amino]-4-oxopentanoyl]-(3-methylbutanoyloxymethyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-amino-3-methylbutanoyl)oxyphenyl]-2-methylpentanoic acid is CCCCN(C)CC(=O)CCC(=O)N(COC(=O)CC(C)C)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(OC(=O)C(N)C(C)C)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.
What is the InChIKey of (2S)-4-[[2-[1-acetyloxy-3-[[5-[butyl(methyl)amino]-4-oxopentanoyl]-(3-methylbutanoyloxymethyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-amino-3-methylbutanoyl)oxyphenyl]-2-methylpentanoic acid?
The InChIKey is FYZBMALXORNASX-HVSVNVRLSA-N. The full InChI is InChI=1S/C45H69N5O11S/c1-11-12-19-49(10)24-34(52)15-18-39(53)50(26-59-40(54)20-27(2)3)37(28(4)5)23-38(60-31(9)51)43-48-36(25-62-43)42(55)47-33(21-30(8)44(56)57)22-32-13-16-35(17-14-32)61-45(58)41(46)29(6)7/h13-14,16-17,25,27-30,33,37-38,41H,11-12,15,18-24,26,46H2,1-10H3,(H,47,55)(H,56,57)/t30-,33?,37?,38?,41?/m0/s1.
What are the key properties of (2S)-4-[[2-[1-acetyloxy-3-[[5-[butyl(methyl)amino]-4-oxopentanoyl]-(3-methylbutanoyloxymethyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-amino-3-methylbutanoyl)oxyphenyl]-2-methylpentanoic acid?
(2S)-4-[[2-[1-acetyloxy-3-[[5-[butyl(methyl)amino]-4-oxopentanoyl]-(3-methylbutanoyloxymethyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-amino-3-methylbutanoyl)oxyphenyl]-2-methylpentanoic acid has a molecular weight of 888.14 g/mol, XLogP of 5.96, 28 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-[1-acetyloxy-3-[[5-[butyl(methyl)amino]-4-oxopentanoyl]-(3-methylbutanoyloxymethyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-amino-3-methylbutanoyl)oxyphenyl]-2-methylpentanoic acid is sourced from PubChem (CID 144728189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).