5-[(4R)-3-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-[(4-methylpiperazine-1-carbonyl)amino]acetyl]-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pentanoic acid

C36H45N7O6S2 — CID 89131890

IUPAC5-[(4R)-3-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-[(4-methylpiperazine-1-carbonyl)amino]acetyl]-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pentanoic acid
SMILESCN1CCN(C(=O)N[C@@H](C(=O)N2C(CCCCC(=O)O)SC[C@H]2C(=O)Nc2nc(-c3ccc(C(=O)NC4CC4)cc3)cs2)C2=CC=CCC2)CC1
InChIInChI=1S/C36H45N7O6S2/c1-41-17-19-42(20-18-41)36(49)39-31(24-7-3-2-4-8-24)34(48)43-28(22-50-29(43)9-5-6-10-30(44)45)33(47)40-35-38-27(21-51-35)23-11-13-25(14-12-23)32(46)37-26-15-16-26/h2-3,7,11-14,21,26,28-29,31H,4-6,8-10,15-20,22H2,1H3,(H,37,46)(H,39,49)(H,44,45)(H,38,40,47)/t28-,29?,31+/m0/s1
InChIKeyCSSSAJJUWQEQML-ROLOKPRNSA-N
MW735.93 g/mol
LogP4.16
Rot. Bonds13

About 5-[(4R)-3-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-[(4-methylpiperazine-1-carbonyl)amino]acetyl]-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pentanoic acid

5-[(4R)-3-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-[(4-methylpiperazine-1-carbonyl)amino]acetyl]-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pentanoic acid (PubChem CID 89131890) has the molecular formula C36H45N7O6S2 and a molecular weight of 735.93 g/mol. Its IUPAC name is 5-[(4R)-3-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-[(4-methylpiperazine-1-carbonyl)amino]acetyl]-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(4R)-3-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-[(4-methylpiperazine-1-carbonyl)amino]acetyl]-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pentanoic acid
PubChem CID89131890
Molecular FormulaC36H45N7O6S2
Molecular Weight735.93 g/mol
Exact Mass735.29
IUPAC Name5-[(4R)-3-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-[(4-methylpiperazine-1-carbonyl)amino]acetyl]-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pentanoic acid
SMILESCN1CCN(C(=O)N[C@@H](C(=O)N2C(CCCCC(=O)O)SC[C@H]2C(=O)Nc2nc(-c3ccc(C(=O)NC4CC4)cc3)cs2)C2=CC=CCC2)CC1
InChIInChI=1S/C36H45N7O6S2/c1-41-17-19-42(20-18-41)36(49)39-31(24-7-3-2-4-8-24)34(48)43-28(22-50-29(43)9-5-6-10-30(44)45)33(47)40-35-38-27(21-51-35)23-11-13-25(14-12-23)32(46)37-26-15-16-26/h2-3,7,11-14,21,26,28-29,31H,4-6,8-10,15-20,22H2,1H3,(H,37,46)(H,39,49)(H,44,45)(H,38,40,47)/t28-,29?,31+/m0/s1
InChIKeyCSSSAJJUWQEQML-ROLOKPRNSA-N
XLogP4.16
TPSA164.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.93
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(4R)-3-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-[(4-methylpiperazine-1-carbonyl)amino]acetyl]-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pentanoic acid with MolForge

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Related Compounds

(3S)-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-(morpholine-4-carbonylamino)acetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide
CID 89132000
(3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]morpholine-3-carboxamide
CID 59228779
(3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide
CID 44516655
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxylate
CID 86621869
N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-3-(1-methyl-4,5-dihydroimidazole-2-carbonyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxamide
CID 24956452
2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 59140914
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazolidine-3-carboxylate
CID 86621877
benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate
CID 24952167
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate
CID 86621876
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-oxo-1H-pyridin-4-yl)-1,3-thiazolidine-3-carboxylate
CID 86621883
(2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 59140919
1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 76582843

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-3-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-[(4-methylpiperazine-1-carbonyl)amino]acetyl]-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pentanoic acid?
The IUPAC name of 5-[(4R)-3-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-[(4-methylpiperazine-1-carbonyl)amino]acetyl]-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pentanoic acid (CID 89131890) is 5-[(4R)-3-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-[(4-methylpiperazine-1-carbonyl)amino]acetyl]-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(4R)-3-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-[(4-methylpiperazine-1-carbonyl)amino]acetyl]-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pentanoic acid?
The canonical SMILES for 5-[(4R)-3-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-[(4-methylpiperazine-1-carbonyl)amino]acetyl]-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pentanoic acid is CN1CCN(C(=O)N[C@@H](C(=O)N2C(CCCCC(=O)O)SC[C@H]2C(=O)Nc2nc(-c3ccc(C(=O)NC4CC4)cc3)cs2)C2=CC=CCC2)CC1.
What is the InChIKey of 5-[(4R)-3-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-[(4-methylpiperazine-1-carbonyl)amino]acetyl]-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pentanoic acid?
The InChIKey is CSSSAJJUWQEQML-ROLOKPRNSA-N. The full InChI is InChI=1S/C36H45N7O6S2/c1-41-17-19-42(20-18-41)36(49)39-31(24-7-3-2-4-8-24)34(48)43-28(22-50-29(43)9-5-6-10-30(44)45)33(47)40-35-38-27(21-51-35)23-11-13-25(14-12-23)32(46)37-26-15-16-26/h2-3,7,11-14,21,26,28-29,31H,4-6,8-10,15-20,22H2,1H3,(H,37,46)(H,39,49)(H,44,45)(H,38,40,47)/t28-,29?,31+/m0/s1.
What are the key properties of 5-[(4R)-3-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-[(4-methylpiperazine-1-carbonyl)amino]acetyl]-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pentanoic acid?
5-[(4R)-3-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-[(4-methylpiperazine-1-carbonyl)amino]acetyl]-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pentanoic acid has a molecular weight of 735.93 g/mol, XLogP of 4.16, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-3-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-[(4-methylpiperazine-1-carbonyl)amino]acetyl]-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pentanoic acid is sourced from PubChem (CID 89131890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).