(3S)-4-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxohexanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid

C167H200N18O25S4 — CID 161404691

About (3S)-4-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxohexanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid

(3S)-4-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxohexanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 161404691) has the molecular formula C167H200N18O25S4 and a molecular weight of 2987.81 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxohexanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxohexanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
• PubChem CID: 161404691
• Molecular Formula: C167H200N18O25S4
• Molecular Weight: 2987.81 g/mol
• Exact Mass: 2985.38
• IUPAC Name: (3S)-4-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxohexanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](CC(=O)O)C(=O)CC)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)C)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](CC(=O)O)C(N)=O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](CC(=O)OCc4ccccc4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C46H52N4O7S.C41H51N5O6S.C41H50N4O6S.C39H47N5O6S/c1-5-6-7-8-12-25-56-36-21-19-33(20-22-36)35-28-47-42(48-29-35)34-17-15-31(16-18-34)26-37(49-44(53)39-23-24-40(58-39)46(2,3)4)43(52)50-38(45(54)55)27-41(51)57-30-32-13-10-9-11-14-32;1-7-8-9-10-11-22-52-31-18-16-28(17-19-31)30-25-42-37(43-26-30)29-14-12-27(13-15-29)23-32(38(49)45-33(24-36(47)48)40(51)46(5)6)44-39(50)34-20-21-35(53-34)41(2,3)4;1-6-8-9-10-11-22-51-31-18-16-28(17-19-31)30-25-42-38(43-26-30)29-14-12-27(13-15-29)23-33(39(49)44-32(24-37(47)48)34(46)7-2)45-40(50)35-20-21-36(52-35)41(3,4)5;1-5-6-7-8-9-20-50-29-16-14-26(15-17-29)28-23-41-36(42-24-28)27-12-10-25(11-13-27)21-31(37(48)43-30(35(40)47)22-34(45)46)44-38(49)32-18-19-33(51-32)39(2,3)4/h9-11,13-24,28-29,37-38H,5-8,12,25-27,30H2,1-4H3,(H,49,53)(H,50,52)(H,54,55);12-21,25-26,32-33H,7-11,22-24H2,1-6H3,(H,44,50)(H,45,49)(H,47,48);12-21,25-26,32-33H,6-11,22-24H2,1-5H3,(H,44,49)(H,45,50)(H,47,48);10-19,23-24,30-31H,5-9,20-22H2,1-4H3,(H2,40,47)(H,43,48)(H,44,49)(H,45,46)/t37-,38-;2*32-,33-;30-,31-/m0000/s1
• InChIKey: VURMIAITGDOYHP-LFRKADEMSA-N
• XLogP: 29.57
• TPSA: 628.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 33
• Rotatable Bonds: 75
• Heavy Atoms: 214
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2987.81
LogP ≤ 5	29.57
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxohexanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?

The IUPAC name of (3S)-4-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxohexanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid (CID 161404691) is (3S)-4-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxohexanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid.

What is the SMILES notation for (3S)-4-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxohexanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?

The canonical SMILES for (3S)-4-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxohexanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](CC(=O)O)C(=O)CC)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)C)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](CC(=O)O)C(N)=O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](CC(=O)OCc4ccccc4)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of (3S)-4-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxohexanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?

The InChIKey is VURMIAITGDOYHP-LFRKADEMSA-N. The full InChI is InChI=1S/C46H52N4O7S.C41H51N5O6S.C41H50N4O6S.C39H47N5O6S/c1-5-6-7-8-12-25-56-36-21-19-33(20-22-36)35-28-47-42(48-29-35)34-17-15-31(16-18-34)26-37(49-44(53)39-23-24-40(58-39)46(2,3)4)43(52)50-38(45(54)55)27-41(51)57-30-32-13-10-9-11-14-32;1-7-8-9-10-11-22-52-31-18-16-28(17-19-31)30-25-42-37(43-26-30)29-14-12-27(13-15-29)23-32(38(49)45-33(24-36(47)48)40(51)46(5)6)44-39(50)34-20-21-35(53-34)41(2,3)4;1-6-8-9-10-11-22-51-31-18-16-28(17-19-31)30-25-42-38(43-26-30)29-14-12-27(13-15-29)23-33(39(49)44-32(24-37(47)48)34(46)7-2)45-40(50)35-20-21-36(52-35)41(3,4)5;1-5-6-7-8-9-20-50-29-16-14-26(15-17-29)28-23-41-36(42-24-28)27-12-10-25(11-13-27)21-31(37(48)43-30(35(40)47)22-34(45)46)44-38(49)32-18-19-33(51-32)39(2,3)4/h9-11,13-24,28-29,37-38H,5-8,12,25-27,30H2,1-4H3,(H,49,53)(H,50,52)(H,54,55);12-21,25-26,32-33H,7-11,22-24H2,1-6H3,(H,44,50)(H,45,49)(H,47,48);12-21,25-26,32-33H,6-11,22-24H2,1-5H3,(H,44,49)(H,45,50)(H,47,48);10-19,23-24,30-31H,5-9,20-22H2,1-4H3,(H2,40,47)(H,43,48)(H,44,49)(H,45,46)/t37-,38-;2*32-,33-;30-,31-/m0000/s1.

What are the key properties of (3S)-4-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxohexanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?

(3S)-4-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxohexanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 2987.81 g/mol, XLogP of 29.57, 75 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxohexanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 161404691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).