5-tert-butyl-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;(2S)-2-[[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]methyl]-3-hydroxypropanoic acid;6-[[4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid

C119H149N11O16S3 — CID 159897554

IUPAC5-tert-butyl-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;(2S)-2-[[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]methyl]-3-hydroxypropanoic acid;6-[[4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCCCCC(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCC(O)CO)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC[C@@H](CO)C(=O)O)cc3)nc2)cc1
InChIInChI=1S/C42H53N3O5S.C39H48N4O6S.C38H48N4O5S/c1-5-6-7-8-12-25-50-35-20-18-31(19-21-35)34-28-44-40(45-29-34)32-16-14-30(15-17-32)26-33(41(49)43-24-11-9-10-13-39(47)48)27-36(46)37-22-23-38(51-37)42(2,3)4;1-5-6-7-8-9-20-49-31-16-14-27(15-17-31)29-22-40-35(41-23-29)28-12-10-26(11-13-28)21-32(36(45)42-24-30(25-44)38(47)48)43-37(46)33-18-19-34(50-33)39(2,3)4;1-5-6-7-8-9-20-47-31-16-14-27(15-17-31)29-22-39-35(40-23-29)28-12-10-26(11-13-28)21-32(36(45)41-24-30(44)25-43)42-37(46)33-18-19-34(48-33)38(2,3)4/h14-23,28-29,33H,5-13,24-27H2,1-4H3,(H,43,49)(H,47,48);10-19,22-23,30,32,44H,5-9,20-21,24-25H2,1-4H3,(H,42,45)(H,43,46)(H,47,48);10-19,22-23,30,32,43-44H,5-9,20-21,24-25H2,1-4H3,(H,41,45)(H,42,46)/t;30-,32-;30?,32-/m.00/s1
InChIKeyNVNQKXLBFDHASS-QIRLHGLMSA-N
MW2085.76 g/mol
LogP22.71
Rot. Bonds56

About 5-tert-butyl-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;(2S)-2-[[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]methyl]-3-hydroxypropanoic acid;6-[[4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid

5-tert-butyl-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;(2S)-2-[[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]methyl]-3-hydroxypropanoic acid;6-[[4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 159897554) has the molecular formula C119H149N11O16S3 and a molecular weight of 2085.76 g/mol. Its IUPAC name is 5-tert-butyl-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;(2S)-2-[[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]methyl]-3-hydroxypropanoic acid;6-[[4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name5-tert-butyl-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;(2S)-2-[[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]methyl]-3-hydroxypropanoic acid;6-[[4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid
PubChem CID159897554
Molecular FormulaC119H149N11O16S3
Molecular Weight2085.76 g/mol
Exact Mass2084.03
IUPAC Name5-tert-butyl-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;(2S)-2-[[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]methyl]-3-hydroxypropanoic acid;6-[[4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCCCCC(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCC(O)CO)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC[C@@H](CO)C(=O)O)cc3)nc2)cc1
InChIInChI=1S/C42H53N3O5S.C39H48N4O6S.C38H48N4O5S/c1-5-6-7-8-12-25-50-35-20-18-31(19-21-35)34-28-44-40(45-29-34)32-16-14-30(15-17-32)26-33(41(49)43-24-11-9-10-13-39(47)48)27-36(46)37-22-23-38(51-37)42(2,3)4;1-5-6-7-8-9-20-49-31-16-14-27(15-17-31)29-22-40-35(41-23-29)28-12-10-26(11-13-28)21-32(36(45)42-24-30(25-44)38(47)48)43-37(46)33-18-19-34(50-33)39(2,3)4;1-5-6-7-8-9-20-47-31-16-14-27(15-17-31)29-22-39-35(40-23-29)28-12-10-26(11-13-28)21-32(36(45)41-24-30(44)25-43)42-37(46)33-18-19-34(48-33)38(2,3)4/h14-23,28-29,33H,5-13,24-27H2,1-4H3,(H,43,49)(H,47,48);10-19,22-23,30,32,44H,5-9,20-21,24-25H2,1-4H3,(H,42,45)(H,43,46)(H,47,48);10-19,22-23,30,32,43-44H,5-9,20-21,24-25H2,1-4H3,(H,41,45)(H,42,46)/t;30-,32-;30?,32-/m.00/s1
InChIKeyNVNQKXLBFDHASS-QIRLHGLMSA-N
XLogP22.71
TPSA402.89 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds56
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002085.76
LogP ≤ 522.71
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;(2S)-2-[[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]methyl]-3-hydroxypropanoic acid;6-[[4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid
CID 153044487
N-[1-(2-acetamidoethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide
CID 123237258
2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid
CID 158454483
2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]pentanoic acid
CID 123320051
(2R)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(2-carboxyethyldisulfanyl)propanoic acid
CID 135264287
2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(dimethylamino)propanoic acid
CID 146782813
2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid
CID 123175856
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid
CID 158330926
2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 123512480
5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 123335957
5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(1-hydroxy-3-pyridin-2-ylpropan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 123703605
5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(phenylsulfanylamino)propan-2-yl]thiophene-2-carboxamide
CID 144758473

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;(2S)-2-[[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]methyl]-3-hydroxypropanoic acid;6-[[4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid?
The IUPAC name of 5-tert-butyl-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;(2S)-2-[[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]methyl]-3-hydroxypropanoic acid;6-[[4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid (CID 159897554) is 5-tert-butyl-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;(2S)-2-[[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]methyl]-3-hydroxypropanoic acid;6-[[4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid.
What is the SMILES notation for 5-tert-butyl-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;(2S)-2-[[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]methyl]-3-hydroxypropanoic acid;6-[[4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid?
The canonical SMILES for 5-tert-butyl-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;(2S)-2-[[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]methyl]-3-hydroxypropanoic acid;6-[[4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCCCCC(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCC(O)CO)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC[C@@H](CO)C(=O)O)cc3)nc2)cc1.
What is the InChIKey of 5-tert-butyl-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;(2S)-2-[[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]methyl]-3-hydroxypropanoic acid;6-[[4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid?
The InChIKey is NVNQKXLBFDHASS-QIRLHGLMSA-N. The full InChI is InChI=1S/C42H53N3O5S.C39H48N4O6S.C38H48N4O5S/c1-5-6-7-8-12-25-50-35-20-18-31(19-21-35)34-28-44-40(45-29-34)32-16-14-30(15-17-32)26-33(41(49)43-24-11-9-10-13-39(47)48)27-36(46)37-22-23-38(51-37)42(2,3)4;1-5-6-7-8-9-20-49-31-16-14-27(15-17-31)29-22-40-35(41-23-29)28-12-10-26(11-13-28)21-32(36(45)42-24-30(25-44)38(47)48)43-37(46)33-18-19-34(50-33)39(2,3)4;1-5-6-7-8-9-20-47-31-16-14-27(15-17-31)29-22-39-35(40-23-29)28-12-10-26(11-13-28)21-32(36(45)41-24-30(44)25-43)42-37(46)33-18-19-34(48-33)38(2,3)4/h14-23,28-29,33H,5-13,24-27H2,1-4H3,(H,43,49)(H,47,48);10-19,22-23,30,32,44H,5-9,20-21,24-25H2,1-4H3,(H,42,45)(H,43,46)(H,47,48);10-19,22-23,30,32,43-44H,5-9,20-21,24-25H2,1-4H3,(H,41,45)(H,42,46)/t;30-,32-;30?,32-/m.00/s1.
What are the key properties of 5-tert-butyl-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;(2S)-2-[[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]methyl]-3-hydroxypropanoic acid;6-[[4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid?
5-tert-butyl-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;(2S)-2-[[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]methyl]-3-hydroxypropanoic acid;6-[[4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 2085.76 g/mol, XLogP of 22.71, 56 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;(2S)-2-[[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]methyl]-3-hydroxypropanoic acid;6-[[4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 159897554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).