(2S,4R)-4-[[2-[(1R,3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid

C43H59FN4O6S — CID 58391068

IUPAC(2S,4R)-4-[[2-[(1R,3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid
SMILESCCC(C)C(CC(=O)C1CCCCN1C)C(=O)N(Cc1ccccc1)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(F)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C43H59FN4O6S/c1-7-28(4)34(23-38(49)36-15-11-12-20-47(36)6)42(52)48(25-31-13-9-8-10-14-31)37(27(2)3)24-39(50)41-46-35(26-55-41)40(51)45-33(21-29(5)43(53)54)22-30-16-18-32(44)19-17-30/h8-10,13-14,16-19,26-29,33-34,36-37,39,50H,7,11-12,15,20-25H2,1-6H3,(H,45,51)(H,53,54)/t28?,29-,33+,34?,36?,37+,39+/m0/s1
InChIKeyNXKULCIMKLFITR-IYIXBFCUSA-N
MW779.03 g/mol
LogP7.32
Rot. Bonds20

About (2S,4R)-4-[[2-[(1R,3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid (PubChem CID 58391068) has the molecular formula C43H59FN4O6S and a molecular weight of 779.03 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[2-[(1R,3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid
PubChem CID58391068
Molecular FormulaC43H59FN4O6S
Molecular Weight779.03 g/mol
Exact Mass778.41
IUPAC Name(2S,4R)-4-[[2-[(1R,3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid
SMILESCCC(C)C(CC(=O)C1CCCCN1C)C(=O)N(Cc1ccccc1)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(F)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C43H59FN4O6S/c1-7-28(4)34(23-38(49)36-15-11-12-20-47(36)6)42(52)48(25-31-13-9-8-10-14-31)37(27(2)3)24-39(50)41-46-35(26-55-41)40(51)45-33(21-29(5)43(53)54)22-30-16-18-32(44)19-17-30/h8-10,13-14,16-19,26-29,33-34,36-37,39,50H,7,11-12,15,20-25H2,1-6H3,(H,45,51)(H,53,54)/t28?,29-,33+,34?,36?,37+,39+/m0/s1
InChIKeyNXKULCIMKLFITR-IYIXBFCUSA-N
XLogP7.32
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.03
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-4-[[2-[(1R,3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid with MolForge

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Related Compounds

(2S,4R)-4-[[2-[(3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 58391165
4-[[2-[3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 58391031
4-[[2-[1-hydroxy-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-(4-methylphenyl)pentanoic acid
CID 58391185
4-[[2-[3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid;4-[[2-[3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;4-[[2-[3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;4-[[2-[3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid;4-[[2-[3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 157290416
4-[[2-[1-acetyloxy-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid
CID 58391113
(2S,4R)-4-[[2-[(3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid
CID 58391172
methyl (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoate
CID 161202999
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-(2-methylpropoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid
CID 160956846
methyl (2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 158925974
2-[(1R,3R)-1-hydroxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]hexan-2-yl]-1,3-thiazole-4-carboxamide
CID 58391086
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 157452068
(2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
CID 67613222

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid?
The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid (CID 58391068) is (2S,4R)-4-[[2-[(1R,3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid.
What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid?
The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid is CCC(C)C(CC(=O)C1CCCCN1C)C(=O)N(Cc1ccccc1)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(F)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.
What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid?
The InChIKey is NXKULCIMKLFITR-IYIXBFCUSA-N. The full InChI is InChI=1S/C43H59FN4O6S/c1-7-28(4)34(23-38(49)36-15-11-12-20-47(36)6)42(52)48(25-31-13-9-8-10-14-31)37(27(2)3)24-39(50)41-46-35(26-55-41)40(51)45-33(21-29(5)43(53)54)22-30-16-18-32(44)19-17-30/h8-10,13-14,16-19,26-29,33-34,36-37,39,50H,7,11-12,15,20-25H2,1-6H3,(H,45,51)(H,53,54)/t28?,29-,33+,34?,36?,37+,39+/m0/s1.
What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid?
(2S,4R)-4-[[2-[(1R,3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid has a molecular weight of 779.03 g/mol, XLogP of 7.32, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-[(1R,3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid is sourced from PubChem (CID 58391068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).