N-[(2S)-1-[(3-aminocyclobutyl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid

C161H200F3N17O21S4 — CID 158983853

IUPACN-[(2S)-1-[(3-aminocyclobutyl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(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(=O)O)C(O)C(F)(F)F)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCC4CC(N)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C(=O)O)[C@H](O)C(C)C)cc3)nc2)cc1
InChIInChI=1S/2C41H52N4O6S.C40H51N5O3S.C39H45F3N4O6S/c2*1-7-8-9-10-11-22-51-31-18-16-28(17-19-31)30-24-42-37(43-25-30)29-14-12-27(13-15-29)23-32(38(47)45-35(40(49)50)36(46)26(2)3)44-39(48)33-20-21-34(52-33)41(4,5)6;1-5-6-7-8-9-20-48-33-16-14-29(15-17-33)31-25-42-37(43-26-31)30-12-10-27(11-13-30)23-34(38(46)44-24-28-21-32(41)22-28)45-39(47)35-18-19-36(49-35)40(2,3)4;1-5-6-7-8-9-20-52-28-16-14-25(15-17-28)27-22-43-34(44-23-27)26-12-10-24(11-13-26)21-29(35(48)46-32(37(50)51)33(47)39(40,41)42)45-36(49)30-18-19-31(53-30)38(2,3)4/h2*12-21,24-26,32,35-36,46H,7-11,22-23H2,1-6H3,(H,44,48)(H,45,47)(H,49,50);10-19,25-26,28,32,34H,5-9,20-24,41H2,1-4H3,(H,44,46)(H,45,47);10-19,22-23,29,32-33,47H,5-9,20-21H2,1-4H3,(H,45,49)(H,46,48)(H,50,51)/t32-,35?,36?;32-,35-,36+;28?,32?,34-;29-,32?,33?/m0000/s1
InChIKeyJPICMTLDMPMNNH-QBDYFVGFSA-N
MW2894.73 g/mol
LogP29.96
Rot. Bonds69

About N-[(2S)-1-[(3-aminocyclobutyl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid

N-[(2S)-1-[(3-aminocyclobutyl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid (PubChem CID 158983853) has the molecular formula C161H200F3N17O21S4 and a molecular weight of 2894.73 g/mol. Its IUPAC name is N-[(2S)-1-[(3-aminocyclobutyl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid.

Molecular Properties

Compound NameN-[(2S)-1-[(3-aminocyclobutyl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid
PubChem CID158983853
Molecular FormulaC161H200F3N17O21S4
Molecular Weight2894.73 g/mol
Exact Mass2892.39
IUPAC NameN-[(2S)-1-[(3-aminocyclobutyl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(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(=O)O)C(O)C(F)(F)F)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCC4CC(N)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C(=O)O)[C@H](O)C(C)C)cc3)nc2)cc1
InChIInChI=1S/2C41H52N4O6S.C40H51N5O3S.C39H45F3N4O6S/c2*1-7-8-9-10-11-22-51-31-18-16-28(17-19-31)30-24-42-37(43-25-30)29-14-12-27(13-15-29)23-32(38(47)45-35(40(49)50)36(46)26(2)3)44-39(48)33-20-21-34(52-33)41(4,5)6;1-5-6-7-8-9-20-48-33-16-14-29(15-17-33)31-25-42-37(43-26-31)30-12-10-27(11-13-30)23-34(38(46)44-24-28-21-32(41)22-28)45-39(47)35-18-19-36(49-35)40(2,3)4;1-5-6-7-8-9-20-52-28-16-14-25(15-17-28)27-22-43-34(44-23-27)26-12-10-24(11-13-26)21-29(35(48)46-32(37(50)51)33(47)39(40,41)42)45-36(49)30-18-19-31(53-30)38(2,3)4/h2*12-21,24-26,32,35-36,46H,7-11,22-23H2,1-6H3,(H,44,48)(H,45,47)(H,49,50);10-19,25-26,28,32,34H,5-9,20-24,41H2,1-4H3,(H,44,46)(H,45,47);10-19,22-23,29,32-33,47H,5-9,20-21H2,1-4H3,(H,45,49)(H,46,48)(H,50,51)/t32-,35?,36?;32-,35-,36+;28?,32?,34-;29-,32?,33?/m0000/s1
InChIKeyJPICMTLDMPMNNH-QBDYFVGFSA-N
XLogP29.96
TPSA571.45 Ų
H-Bond Donors15
H-Bond Acceptors31
Rotatable Bonds69
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002894.73
LogP ≤ 529.96
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[(3-aminocyclobutyl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoic acid
CID 89633709
(2R,4S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 117748594
(2R)-2-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 117748756
2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 117748844
2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
CID 117748878
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 117748895
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 117748899
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 117748959
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid
CID 117749067
1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 117749090
2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
CID 117749114
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 117749205

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3-aminocyclobutyl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid?
The IUPAC name of N-[(2S)-1-[(3-aminocyclobutyl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid (CID 158983853) is N-[(2S)-1-[(3-aminocyclobutyl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid.
What is the SMILES notation for N-[(2S)-1-[(3-aminocyclobutyl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid?
The canonical SMILES for N-[(2S)-1-[(3-aminocyclobutyl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(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(=O)O)C(O)C(F)(F)F)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCC4CC(N)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C(=O)O)[C@H](O)C(C)C)cc3)nc2)cc1.
What is the InChIKey of N-[(2S)-1-[(3-aminocyclobutyl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid?
The InChIKey is JPICMTLDMPMNNH-QBDYFVGFSA-N. The full InChI is InChI=1S/2C41H52N4O6S.C40H51N5O3S.C39H45F3N4O6S/c2*1-7-8-9-10-11-22-51-31-18-16-28(17-19-31)30-24-42-37(43-25-30)29-14-12-27(13-15-29)23-32(38(47)45-35(40(49)50)36(46)26(2)3)44-39(48)33-20-21-34(52-33)41(4,5)6;1-5-6-7-8-9-20-48-33-16-14-29(15-17-33)31-25-42-37(43-26-31)30-12-10-27(11-13-30)23-34(38(46)44-24-28-21-32(41)22-28)45-39(47)35-18-19-36(49-35)40(2,3)4;1-5-6-7-8-9-20-52-28-16-14-25(15-17-28)27-22-43-34(44-23-27)26-12-10-24(11-13-26)21-29(35(48)46-32(37(50)51)33(47)39(40,41)42)45-36(49)30-18-19-31(53-30)38(2,3)4/h2*12-21,24-26,32,35-36,46H,7-11,22-23H2,1-6H3,(H,44,48)(H,45,47)(H,49,50);10-19,25-26,28,32,34H,5-9,20-24,41H2,1-4H3,(H,44,46)(H,45,47);10-19,22-23,29,32-33,47H,5-9,20-21H2,1-4H3,(H,45,49)(H,46,48)(H,50,51)/t32-,35?,36?;32-,35-,36+;28?,32?,34-;29-,32?,33?/m0000/s1.
What are the key properties of N-[(2S)-1-[(3-aminocyclobutyl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid?
N-[(2S)-1-[(3-aminocyclobutyl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid has a molecular weight of 2894.73 g/mol, XLogP of 29.96, 69 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3-aminocyclobutyl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-4-methylpentanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid is sourced from PubChem (CID 158983853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).