[1-[4-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-propylamino]pentyl] acetate

C33H49N5O6S — CID 123191552

IUPAC[1-[4-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-propylamino]pentyl] acetate
SMILESCCCN(C(=O)CNC(=O)C1CCCCN1C)C(CC(OC(C)=O)c1nc(C(=O)NC(CO)Cc2ccccc2)cs1)C(C)C
InChIInChI=1S/C33H49N5O6S/c1-6-15-38(30(41)19-34-32(43)27-14-10-11-16-37(27)5)28(22(2)3)18-29(44-23(4)40)33-36-26(21-45-33)31(42)35-25(20-39)17-24-12-8-7-9-13-24/h7-9,12-13,21-22,25,27-29,39H,6,10-11,14-20H2,1-5H3,(H,34,43)(H,35,42)
InChIKeyWNVXKXMMKOLAKF-UHFFFAOYSA-N
MW643.85 g/mol
LogP3.33
Rot. Bonds16

About [1-[4-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-propylamino]pentyl] acetate

[1-[4-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-propylamino]pentyl] acetate (PubChem CID 123191552) has the molecular formula C33H49N5O6S and a molecular weight of 643.85 g/mol. Its IUPAC name is [1-[4-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-propylamino]pentyl] acetate.

Molecular Properties

Compound Name[1-[4-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-propylamino]pentyl] acetate
PubChem CID123191552
Molecular FormulaC33H49N5O6S
Molecular Weight643.85 g/mol
Exact Mass643.34
IUPAC Name[1-[4-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-propylamino]pentyl] acetate
SMILESCCCN(C(=O)CNC(=O)C1CCCCN1C)C(CC(OC(C)=O)c1nc(C(=O)NC(CO)Cc2ccccc2)cs1)C(C)C
InChIInChI=1S/C33H49N5O6S/c1-6-15-38(30(41)19-34-32(43)27-14-10-11-16-37(27)5)28(22(2)3)18-29(44-23(4)40)33-36-26(21-45-33)31(42)35-25(20-39)17-24-12-8-7-9-13-24/h7-9,12-13,21-22,25,27-29,39H,6,10-11,14-20H2,1-5H3,(H,34,43)(H,35,42)
InChIKeyWNVXKXMMKOLAKF-UHFFFAOYSA-N
XLogP3.33
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.85
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [1-[4-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-propylamino]pentyl] acetate with MolForge

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Related Compounds

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516326
(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
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 67624020
[(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
(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
[(1R,3R)-1-[4-[[(2R,4S)-5-hydroxy-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate
CID 158886763
(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
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
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
methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 58391082
(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-3-[[2-cyclopropyl-2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 155201912

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-propylamino]pentyl] acetate?
The IUPAC name of [1-[4-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-propylamino]pentyl] acetate (CID 123191552) is [1-[4-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-propylamino]pentyl] acetate.
What is the SMILES notation for [1-[4-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-propylamino]pentyl] acetate?
The canonical SMILES for [1-[4-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-propylamino]pentyl] acetate is CCCN(C(=O)CNC(=O)C1CCCCN1C)C(CC(OC(C)=O)c1nc(C(=O)NC(CO)Cc2ccccc2)cs1)C(C)C.
What is the InChIKey of [1-[4-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-propylamino]pentyl] acetate?
The InChIKey is WNVXKXMMKOLAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N5O6S/c1-6-15-38(30(41)19-34-32(43)27-14-10-11-16-37(27)5)28(22(2)3)18-29(44-23(4)40)33-36-26(21-45-33)31(42)35-25(20-39)17-24-12-8-7-9-13-24/h7-9,12-13,21-22,25,27-29,39H,6,10-11,14-20H2,1-5H3,(H,34,43)(H,35,42).
What are the key properties of [1-[4-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-propylamino]pentyl] acetate?
[1-[4-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-propylamino]pentyl] acetate has a molecular weight of 643.85 g/mol, XLogP of 3.33, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-propylamino]pentyl] acetate is sourced from PubChem (CID 123191552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).