(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-methylpropanoic acid;(2S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid

C161H199N15O20S4 — CID 158212799

IUPAC(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-methylpropanoic acid;(2S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C(=O)O)C4CC4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](CC(C)C)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C(=O)O)C(C)C)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C)(C)C(=O)O)cc3)nc2)cc1
InChIInChI=1S/C41H52N4O5S.C41H49N3O5S.C40H50N4O5S.C39H48N4O5S/c1-7-8-9-10-11-22-50-32-18-16-29(17-19-32)31-25-42-37(43-26-31)30-14-12-28(13-15-30)24-33(38(46)45-34(40(48)49)23-27(2)3)44-39(47)35-20-21-36(51-35)41(4,5)6;1-5-6-7-8-9-22-49-33-18-16-28(17-19-33)32-25-42-38(43-26-32)30-12-10-27(11-13-30)23-31(39(46)44-37(40(47)48)29-14-15-29)24-34(45)35-20-21-36(50-35)41(2,3)4;1-7-8-9-10-11-22-49-31-18-16-28(17-19-31)30-24-41-36(42-25-30)29-14-12-27(13-15-29)23-32(37(45)44-35(26(2)3)39(47)48)43-38(46)33-20-21-34(50-33)40(4,5)6;1-7-8-9-10-11-22-48-30-18-16-27(17-19-30)29-24-40-34(41-25-29)28-14-12-26(13-15-28)23-31(35(44)43-39(5,6)37(46)47)42-36(45)32-20-21-33(49-32)38(2,3)4/h12-21,25-27,33-34H,7-11,22-24H2,1-6H3,(H,44,47)(H,45,46)(H,48,49);10-13,16-21,25-26,29,31,37H,5-9,14-15,22-24H2,1-4H3,(H,44,46)(H,47,48);12-21,24-26,32,35H,7-11,22-23H2,1-6H3,(H,43,46)(H,44,45)(H,47,48);12-21,24-25,31H,7-11,22-23H2,1-6H3,(H,42,45)(H,43,44)(H,46,47)/t33?,34-;31?,37-;32?,35-;31-/m0000/s1
InChIKeyGCGXISVXCNLGCK-VHWAACFKSA-N
MW2792.72 g/mol
LogP33.33
Rot. Bonds69

About (2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-methylpropanoic acid;(2S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid

(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-methylpropanoic acid;(2S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid (PubChem CID 158212799) has the molecular formula C161H199N15O20S4 and a molecular weight of 2792.72 g/mol. Its IUPAC name is (2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-methylpropanoic acid;(2S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-methylpropanoic acid;(2S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid
PubChem CID158212799
Molecular FormulaC161H199N15O20S4
Molecular Weight2792.72 g/mol
Exact Mass2790.39
IUPAC Name(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-methylpropanoic acid;(2S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C(=O)O)C4CC4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](CC(C)C)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C(=O)O)C(C)C)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C)(C)C(=O)O)cc3)nc2)cc1
InChIInChI=1S/C41H52N4O5S.C41H49N3O5S.C40H50N4O5S.C39H48N4O5S/c1-7-8-9-10-11-22-50-32-18-16-29(17-19-32)31-25-42-37(43-26-31)30-14-12-28(13-15-30)24-33(38(46)45-34(40(48)49)23-27(2)3)44-39(47)35-20-21-36(51-35)41(4,5)6;1-5-6-7-8-9-22-49-33-18-16-28(17-19-33)32-25-42-38(43-26-32)30-12-10-27(11-13-30)23-31(39(46)44-37(40(47)48)29-14-15-29)24-34(45)35-20-21-36(50-35)41(2,3)4;1-7-8-9-10-11-22-49-31-18-16-28(17-19-31)30-24-41-36(42-25-30)29-14-12-27(13-15-29)23-32(37(45)44-35(26(2)3)39(47)48)43-38(46)33-20-21-34(50-33)40(4,5)6;1-7-8-9-10-11-22-48-30-18-16-27(17-19-30)29-24-40-34(41-25-29)28-14-12-26(13-15-28)23-31(35(44)43-39(5,6)37(46)47)42-36(45)32-20-21-33(49-32)38(2,3)4/h12-21,25-27,33-34H,7-11,22-24H2,1-6H3,(H,44,47)(H,45,46)(H,48,49);10-13,16-21,25-26,29,31,37H,5-9,14-15,22-24H2,1-4H3,(H,44,46)(H,47,48);12-21,24-26,32,35H,7-11,22-23H2,1-6H3,(H,43,46)(H,44,45)(H,47,48);12-21,24-25,31H,7-11,22-23H2,1-6H3,(H,42,45)(H,43,44)(H,46,47)/t33?,34-;31?,37-;32?,35-;31-/m0000/s1
InChIKeyGCGXISVXCNLGCK-VHWAACFKSA-N
XLogP33.33
TPSA510.01 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds69
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002792.72
LogP ≤ 533.33
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-methylpropanoic acid;(2S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid with MolForge

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Related Compounds

(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-[[(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
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
(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
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
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-[(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
(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
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
3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclopentane-1-carboxylic acid
CID 123749926
5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylsulfonylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 123532028

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-methylpropanoic acid;(2S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid?
The IUPAC name of (2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-methylpropanoic acid;(2S)-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 158212799) is (2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-methylpropanoic acid;(2S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid.
What is the SMILES notation for (2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-methylpropanoic acid;(2S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid?
The canonical SMILES for (2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-methylpropanoic acid;(2S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C(=O)O)C4CC4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](CC(C)C)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C(=O)O)C(C)C)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C)(C)C(=O)O)cc3)nc2)cc1.
What is the InChIKey of (2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-methylpropanoic acid;(2S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid?
The InChIKey is GCGXISVXCNLGCK-VHWAACFKSA-N. The full InChI is InChI=1S/C41H52N4O5S.C41H49N3O5S.C40H50N4O5S.C39H48N4O5S/c1-7-8-9-10-11-22-50-32-18-16-29(17-19-32)31-25-42-37(43-26-31)30-14-12-28(13-15-30)24-33(38(46)45-34(40(48)49)23-27(2)3)44-39(47)35-20-21-36(51-35)41(4,5)6;1-5-6-7-8-9-22-49-33-18-16-28(17-19-33)32-25-42-38(43-26-32)30-12-10-27(11-13-30)23-31(39(46)44-37(40(47)48)29-14-15-29)24-34(45)35-20-21-36(50-35)41(2,3)4;1-7-8-9-10-11-22-49-31-18-16-28(17-19-31)30-24-41-36(42-25-30)29-14-12-27(13-15-29)23-32(37(45)44-35(26(2)3)39(47)48)43-38(46)33-20-21-34(50-33)40(4,5)6;1-7-8-9-10-11-22-48-30-18-16-27(17-19-30)29-24-40-34(41-25-29)28-14-12-26(13-15-28)23-31(35(44)43-39(5,6)37(46)47)42-36(45)32-20-21-33(49-32)38(2,3)4/h12-21,25-27,33-34H,7-11,22-24H2,1-6H3,(H,44,47)(H,45,46)(H,48,49);10-13,16-21,25-26,29,31,37H,5-9,14-15,22-24H2,1-4H3,(H,44,46)(H,47,48);12-21,24-26,32,35H,7-11,22-23H2,1-6H3,(H,43,46)(H,44,45)(H,47,48);12-21,24-25,31H,7-11,22-23H2,1-6H3,(H,42,45)(H,43,44)(H,46,47)/t33?,34-;31?,37-;32?,35-;31-/m0000/s1.
What are the key properties of (2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-methylpropanoic acid;(2S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid?
(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-methylpropanoic acid;(2S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid has a molecular weight of 2792.72 g/mol, XLogP of 33.33, 69 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;(2S)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-methylpropanoic acid;(2S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid is sourced from PubChem (CID 158212799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).