ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

C33H50N4O6S — CID 130343267

IUPACethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
SMILESCCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](N)[C@@H](C)CC)OC(C)=O)n1
InChIInChI=1S/C33H50N4O6S/c1-9-21(5)29(34)32(40)37(8)27(20(3)4)18-28(43-23(7)38)31-36-26(19-44-31)30(39)35-25(16-22(6)33(41)42-10-2)17-24-14-12-11-13-15-24/h11-15,19-22,25,27-29H,9-10,16-18,34H2,1-8H3,(H,35,39)/t21-,22-,25+,27+,28+,29-/m0/s1
InChIKeyUTGVDBAAVIFOPK-MGCZPNHGSA-N
MW630.85 g/mol
LogP4.92
Rot. Bonds17

About ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 130343267) has the molecular formula C33H50N4O6S and a molecular weight of 630.85 g/mol. Its IUPAC name is ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
PubChem CID130343267
Molecular FormulaC33H50N4O6S
Molecular Weight630.85 g/mol
Exact Mass630.35
IUPAC Nameethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
SMILESCCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](N)[C@@H](C)CC)OC(C)=O)n1
InChIInChI=1S/C33H50N4O6S/c1-9-21(5)29(34)32(40)37(8)27(20(3)4)18-28(43-23(7)38)31-36-26(19-44-31)30(39)35-25(16-22(6)33(41)42-10-2)17-24-14-12-11-13-15-24/h11-15,19-22,25,27-29H,9-10,16-18,34H2,1-8H3,(H,35,39)/t21-,22-,25+,27+,28+,29-/m0/s1
InChIKeyUTGVDBAAVIFOPK-MGCZPNHGSA-N
XLogP4.92
TPSA140.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.85
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-aminobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 158558891
methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 134493791
4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 137407038
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521602
(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
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516151
4-O-tert-butyl 1-O-[(1R,3R)-1-[4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl] (2S)-2-[(2S)-butan-2-yl]butanedioate
CID 160665504
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516317
ethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol
CID 142601603
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118949473
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 155805538

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The IUPAC name of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 130343267) is ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.
What is the SMILES notation for ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The canonical SMILES for ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is CCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](N)[C@@H](C)CC)OC(C)=O)n1.
What is the InChIKey of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The InChIKey is UTGVDBAAVIFOPK-MGCZPNHGSA-N. The full InChI is InChI=1S/C33H50N4O6S/c1-9-21(5)29(34)32(40)37(8)27(20(3)4)18-28(43-23(7)38)31-36-26(19-44-31)30(39)35-25(16-22(6)33(41)42-10-2)17-24-14-12-11-13-15-24/h11-15,19-22,25,27-29H,9-10,16-18,34H2,1-8H3,(H,35,39)/t21-,22-,25+,27+,28+,29-/m0/s1.
What are the key properties of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 630.85 g/mol, XLogP of 4.92, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 130343267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).