prop-2-enyl (2S,4R)-4-[[2-[(3R)-3-amino-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

C25H35N3O3S — CID 132917776

IUPACprop-2-enyl (2S,4R)-4-[[2-[(3R)-3-amino-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
SMILESC=CCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc(CC[C@@H](N)C(C)C)n1
InChIInChI=1S/C25H35N3O3S/c1-5-13-31-25(30)18(4)14-20(15-19-9-7-6-8-10-19)27-24(29)22-16-32-23(28-22)12-11-21(26)17(2)3/h5-10,16-18,20-21H,1,11-15,26H2,2-4H3,(H,27,29)/t18-,20+,21+/m0/s1
InChIKeyHRDRIGGADMMAAQ-CEWLAPEOSA-N
MW457.64 g/mol
LogP4.16
Rot. Bonds13

About prop-2-enyl (2S,4R)-4-[[2-[(3R)-3-amino-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

prop-2-enyl (2S,4R)-4-[[2-[(3R)-3-amino-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 132917776) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is prop-2-enyl (2S,4R)-4-[[2-[(3R)-3-amino-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4R)-4-[[2-[(3R)-3-amino-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
PubChem CID132917776
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Nameprop-2-enyl (2S,4R)-4-[[2-[(3R)-3-amino-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
SMILESC=CCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc(CC[C@@H](N)C(C)C)n1
InChIInChI=1S/C25H35N3O3S/c1-5-13-31-25(30)18(4)14-20(15-19-9-7-6-8-10-19)27-24(29)22-16-32-23(28-22)12-11-21(26)17(2)3/h5-10,16-18,20-21H,1,11-15,26H2,2-4H3,(H,27,29)/t18-,20+,21+/m0/s1
InChIKeyHRDRIGGADMMAAQ-CEWLAPEOSA-N
XLogP4.16
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-phenyl-4-[(2-propyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 123401642
ethane;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate;propane
CID 142601570
prop-2-enyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(3-methylbutanoyloxy)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
CID 130382831
methyl (2S,4R)-2-methyl-4-[[2-[4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
CID 156516265
6-(methylamino)hexanamide;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
CID 145146272
prop-2-enyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate
CID 59197617
methyl (2S,4R)-4-[[2-[3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516332
methyl (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521392
2-methyl-4-[[2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 74947484
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
2-benzyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 38766578
(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 119366724

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4R)-4-[[2-[(3R)-3-amino-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The IUPAC name of prop-2-enyl (2S,4R)-4-[[2-[(3R)-3-amino-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 132917776) is prop-2-enyl (2S,4R)-4-[[2-[(3R)-3-amino-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.
What is the SMILES notation for prop-2-enyl (2S,4R)-4-[[2-[(3R)-3-amino-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The canonical SMILES for prop-2-enyl (2S,4R)-4-[[2-[(3R)-3-amino-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is C=CCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc(CC[C@@H](N)C(C)C)n1.
What is the InChIKey of prop-2-enyl (2S,4R)-4-[[2-[(3R)-3-amino-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The InChIKey is HRDRIGGADMMAAQ-CEWLAPEOSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-5-13-31-25(30)18(4)14-20(15-19-9-7-6-8-10-19)27-24(29)22-16-32-23(28-22)12-11-21(26)17(2)3/h5-10,16-18,20-21H,1,11-15,26H2,2-4H3,(H,27,29)/t18-,20+,21+/m0/s1.
What are the key properties of prop-2-enyl (2S,4R)-4-[[2-[(3R)-3-amino-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
prop-2-enyl (2S,4R)-4-[[2-[(3R)-3-amino-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 457.64 g/mol, XLogP of 4.16, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4R)-4-[[2-[(3R)-3-amino-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 132917776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).