4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C40H61N5O7S — CID 169493684

IUPAC4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCCCC(=O)OC(CC(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)CC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1
InChIInChI=1S/C40H61N5O7S/c1-9-16-34(46)52-33(38-42-30(24-53-38)36(47)41-29(21-27(6)40(50)51)22-28-17-12-11-13-18-28)23-32(25(3)4)45(8)39(49)35(26(5)10-2)43-37(48)31-19-14-15-20-44(31)7/h11-13,17-18,24-27,29,31-33,35H,9-10,14-16,19-23H2,1-8H3,(H,41,47)(H,43,48)(H,50,51)
InChIKeyKWYKMJBFRGFRFS-UHFFFAOYSA-N
MW756.02 g/mol
LogP5.87
Rot. Bonds20

About 4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 169493684) has the molecular formula C40H61N5O7S and a molecular weight of 756.02 g/mol. Its IUPAC name is 4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
PubChem CID169493684
Molecular FormulaC40H61N5O7S
Molecular Weight756.02 g/mol
Exact Mass755.43
IUPAC Name4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCCCC(=O)OC(CC(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)CC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1
InChIInChI=1S/C40H61N5O7S/c1-9-16-34(46)52-33(38-42-30(24-53-38)36(47)41-29(21-27(6)40(50)51)22-28-17-12-11-13-18-28)23-32(25(3)4)45(8)39(49)35(26(5)10-2)43-37(48)31-19-14-15-20-44(31)7/h11-13,17-18,24-27,29,31-33,35H,9-10,14-16,19-23H2,1-8H3,(H,41,47)(H,43,48)(H,50,51)
InChIKeyKWYKMJBFRGFRFS-UHFFFAOYSA-N
XLogP5.87
TPSA158.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.02
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid with MolForge

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Related Compounds

(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(3-methylbutanoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 130364552
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
(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
prop-2-enyl 4-[[2-[(1R,3R)-1-butanoyloxy-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-phenylpentanoate
CID 175981103
(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]-1-propanoyloxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 156516331
2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 137407012
(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
(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
[(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-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid
CID 155376003
2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide
CID 161237617
(2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 156516056

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The IUPAC name of 4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 169493684) is 4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The canonical SMILES for 4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CCCC(=O)OC(CC(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)CC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1.
What is the InChIKey of 4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The InChIKey is KWYKMJBFRGFRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61N5O7S/c1-9-16-34(46)52-33(38-42-30(24-53-38)36(47)41-29(21-27(6)40(50)51)22-28-17-12-11-13-18-28)23-32(25(3)4)45(8)39(49)35(26(5)10-2)43-37(48)31-19-14-15-20-44(31)7/h11-13,17-18,24-27,29,31-33,35H,9-10,14-16,19-23H2,1-8H3,(H,41,47)(H,43,48)(H,50,51).
What are the key properties of 4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 756.02 g/mol, XLogP of 5.87, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 169493684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).