(2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid

C38H59N5O7S — CID 52939352

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESCCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cs1
InChIInChI=1S/C38H59N5O7S/c1-8-18-43(37(47)33(25(6)10-3)41-35(46)30-13-11-12-19-42(30)7)31(24(4)5)22-32(50-20-9-2)36-40-29(23-51-36)34(45)39-28(38(48)49)21-26-14-16-27(44)17-15-26/h14-17,23-25,28,30-33,44H,8-13,18-22H2,1-7H3,(H,39,45)(H,41,46)(H,48,49)/t25-,28-,30+,31+,32+,33-/m0/s1
InChIKeyMVQZBXNJYREBPM-ZMIKYBHVSA-N
MW729.99 g/mol
LogP5.41
Rot. Bonds20

About (2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid (PubChem CID 52939352) has the molecular formula C38H59N5O7S and a molecular weight of 729.99 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
PubChem CID52939352
Molecular FormulaC38H59N5O7S
Molecular Weight729.99 g/mol
Exact Mass729.41
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESCCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cs1
InChIInChI=1S/C38H59N5O7S/c1-8-18-43(37(47)33(25(6)10-3)41-35(46)30-13-11-12-19-42(30)7)31(24(4)5)22-32(50-20-9-2)36-40-29(23-51-36)34(45)39-28(38(48)49)21-26-14-16-27(44)17-15-26/h14-17,23-25,28,30-33,44H,8-13,18-22H2,1-7H3,(H,39,45)(H,41,46)(H,48,49)/t25-,28-,30+,31+,32+,33-/m0/s1
InChIKeyMVQZBXNJYREBPM-ZMIKYBHVSA-N
XLogP5.41
TPSA161.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.99
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

benzyl (2S)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoate
CID 146513074
N-[(4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-(2-sulfanylethylamino)pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide
CID 139356251
2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxylic acid
CID 169450208
(2S,4R)-2-methyl-5-[4-[2-(methylamino)ethoxy]phenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 118283820
N-[1-(1,2-dihydrotriazet-4-yl)-2-(4-hydroxyphenyl)ethyl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide
CID 123987408
(2S,4R)-2-methyl-5-[4-[(2R)-3-methyl-2-(methylamino)butanoyl]oxyphenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 144647451
CID 160511843
CID 160511843
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 59497227
(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 139356308
(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
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
2-[2-[[[(2S)-2-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]carbamoyloxy]ethoxy]ethyliminoazanide
CID 153415870

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid (CID 52939352) is (2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid is CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cs1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The InChIKey is MVQZBXNJYREBPM-ZMIKYBHVSA-N. The full InChI is InChI=1S/C38H59N5O7S/c1-8-18-43(37(47)33(25(6)10-3)41-35(46)30-13-11-12-19-42(30)7)31(24(4)5)22-32(50-20-9-2)36-40-29(23-51-36)34(45)39-28(38(48)49)21-26-14-16-27(44)17-15-26/h14-17,23-25,28,30-33,44H,8-13,18-22H2,1-7H3,(H,39,45)(H,41,46)(H,48,49)/t25-,28-,30+,31+,32+,33-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid has a molecular weight of 729.99 g/mol, XLogP of 5.41, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 52939352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).