(3S)-7-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,7-dioxoheptanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[2-(dimethylamino)ethyl-methylamino]-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-oxo-4-piperidin-1-ylbutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid

C173H217N21O25S4 — CID 157268440

IUPAC(3S)-7-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,7-dioxoheptanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[2-(dimethylamino)ethyl-methylamino]-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-oxo-4-piperidin-1-ylbutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](CC(=O)O)C(=O)CCC(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)O)C(=O)N(C)CCN(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(=O)N4CCCC4)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)N4CCCCC4)cc3)nc2)cc1
InChIInChI=1S/C44H58N6O6S.C44H55N5O6S.C43H53N5O6S.C42H51N5O7S/c1-8-9-10-11-12-25-56-34-19-17-31(18-20-34)33-28-45-40(46-29-33)32-15-13-30(14-16-32)26-35(47-42(54)37-21-22-38(57-37)44(2,3)4)41(53)48-36(27-39(51)52)43(55)50(7)24-23-49(5)6;1-5-6-7-8-12-25-55-34-19-17-31(18-20-34)33-28-45-40(46-29-33)32-15-13-30(14-16-32)26-35(47-42(53)37-21-22-38(56-37)44(2,3)4)41(52)48-36(27-39(50)51)43(54)49-23-10-9-11-24-49;1-5-6-7-8-11-24-54-33-18-16-30(17-19-33)32-27-44-39(45-28-32)31-14-12-29(13-15-31)25-34(46-41(52)36-20-21-37(55-36)43(2,3)4)40(51)47-35(26-38(49)50)42(53)48-22-9-10-23-48;1-5-6-7-8-9-22-54-31-16-14-28(15-17-31)30-25-44-39(45-26-30)29-12-10-27(11-13-29)23-33(47-41(53)35-19-20-36(55-35)42(2,3)4)40(52)46-32(24-38(50)51)34(48)18-21-37(43)49/h13-22,28-29,35-36H,8-12,23-27H2,1-7H3,(H,47,54)(H,48,53)(H,51,52);13-22,28-29,35-36H,5-12,23-27H2,1-4H3,(H,47,53)(H,48,52)(H,50,51);12-21,27-28,34-35H,5-11,22-26H2,1-4H3,(H,46,52)(H,47,51)(H,49,50);10-17,19-20,25-26,32-33H,5-9,18,21-24H2,1-4H3,(H2,43,49)(H,46,52)(H,47,53)(H,50,51)/t2*35-,36-;34-,35-;32-,33-/m0000/s1
InChIKeyAYGKJDDVRMSOLH-HKXZSTEBSA-N
MW3119.03 g/mol
LogP28.77
Rot. Bonds78

About (3S)-7-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,7-dioxoheptanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[2-(dimethylamino)ethyl-methylamino]-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-oxo-4-piperidin-1-ylbutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid

(3S)-7-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,7-dioxoheptanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[2-(dimethylamino)ethyl-methylamino]-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-oxo-4-piperidin-1-ylbutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid (PubChem CID 157268440) has the molecular formula C173H217N21O25S4 and a molecular weight of 3119.03 g/mol. Its IUPAC name is (3S)-7-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,7-dioxoheptanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[2-(dimethylamino)ethyl-methylamino]-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-oxo-4-piperidin-1-ylbutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid.

Molecular Properties

Compound Name(3S)-7-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,7-dioxoheptanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[2-(dimethylamino)ethyl-methylamino]-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-oxo-4-piperidin-1-ylbutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid
PubChem CID157268440
Molecular FormulaC173H217N21O25S4
Molecular Weight3119.03 g/mol
Exact Mass3116.52
IUPAC Name(3S)-7-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,7-dioxoheptanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[2-(dimethylamino)ethyl-methylamino]-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-oxo-4-piperidin-1-ylbutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](CC(=O)O)C(=O)CCC(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)O)C(=O)N(C)CCN(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(=O)N4CCCC4)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)N4CCCCC4)cc3)nc2)cc1
InChIInChI=1S/C44H58N6O6S.C44H55N5O6S.C43H53N5O6S.C42H51N5O7S/c1-8-9-10-11-12-25-56-34-19-17-31(18-20-34)33-28-45-40(46-29-33)32-15-13-30(14-16-32)26-35(47-42(54)37-21-22-38(57-37)44(2,3)4)41(53)48-36(27-39(51)52)43(55)50(7)24-23-49(5)6;1-5-6-7-8-12-25-55-34-19-17-31(18-20-34)33-28-45-40(46-29-33)32-15-13-30(14-16-32)26-35(47-42(53)37-21-22-38(56-37)44(2,3)4)41(52)48-36(27-39(50)51)43(54)49-23-10-9-11-24-49;1-5-6-7-8-11-24-54-33-18-16-30(17-19-33)32-27-44-39(45-28-32)31-14-12-29(13-15-31)25-34(46-41(52)36-20-21-37(55-36)43(2,3)4)40(51)47-35(26-38(49)50)42(53)48-22-9-10-23-48;1-5-6-7-8-9-22-54-31-16-14-28(15-17-31)30-25-44-39(45-26-30)29-12-10-27(11-13-29)23-33(47-41(53)35-19-20-36(55-35)42(2,3)4)40(52)46-32(24-38(50)51)34(48)18-21-37(43)49/h13-22,28-29,35-36H,8-12,23-27H2,1-7H3,(H,47,54)(H,48,53)(H,51,52);13-22,28-29,35-36H,5-12,23-27H2,1-4H3,(H,47,53)(H,48,52)(H,50,51);12-21,27-28,34-35H,5-11,22-26H2,1-4H3,(H,46,52)(H,47,51)(H,49,50);10-17,19-20,25-26,32-33H,5-9,18,21-24H2,1-4H3,(H2,43,49)(H,46,52)(H,47,53)(H,50,51)/t2*35-,36-;34-,35-;32-,33-/m0000/s1
InChIKeyAYGKJDDVRMSOLH-HKXZSTEBSA-N
XLogP28.77
TPSA646.37 Ų
H-Bond Donors13
H-Bond Acceptors34
Rotatable Bonds78
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003119.03
LogP ≤ 528.77
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze (3S)-7-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,7-dioxoheptanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[2-(dimethylamino)ethyl-methylamino]-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-oxo-4-piperidin-1-ylbutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid with MolForge

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Related Compounds

(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
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-[2-fluoro-4-(4-propoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 121407036
1-[(2S)-3-[4-[5-[4-(4-butoxyphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
CID 121407037
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethoxyphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 121407040
1-[2-[(5-Tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 123558563
1-[2-[(5-Tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 123679060
1-[2-[(5-Tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid
CID 123900563
3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylbutylsulfanyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 157446827
2-[[(2R)-4-(4-ethoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
CID 157673350
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-methoxy-3-(2-methylpropoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-methoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 157955054

Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,7-dioxoheptanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[2-(dimethylamino)ethyl-methylamino]-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-oxo-4-piperidin-1-ylbutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid?
The IUPAC name of (3S)-7-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,7-dioxoheptanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[2-(dimethylamino)ethyl-methylamino]-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-oxo-4-piperidin-1-ylbutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid (CID 157268440) is (3S)-7-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,7-dioxoheptanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[2-(dimethylamino)ethyl-methylamino]-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-oxo-4-piperidin-1-ylbutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid.
What is the SMILES notation for (3S)-7-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,7-dioxoheptanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[2-(dimethylamino)ethyl-methylamino]-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-oxo-4-piperidin-1-ylbutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid?
The canonical SMILES for (3S)-7-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,7-dioxoheptanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[2-(dimethylamino)ethyl-methylamino]-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-oxo-4-piperidin-1-ylbutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic 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)CCC(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)O)C(=O)N(C)CCN(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(=O)N4CCCC4)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)N4CCCCC4)cc3)nc2)cc1.
What is the InChIKey of (3S)-7-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,7-dioxoheptanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[2-(dimethylamino)ethyl-methylamino]-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-oxo-4-piperidin-1-ylbutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid?
The InChIKey is AYGKJDDVRMSOLH-HKXZSTEBSA-N. The full InChI is InChI=1S/C44H58N6O6S.C44H55N5O6S.C43H53N5O6S.C42H51N5O7S/c1-8-9-10-11-12-25-56-34-19-17-31(18-20-34)33-28-45-40(46-29-33)32-15-13-30(14-16-32)26-35(47-42(54)37-21-22-38(57-37)44(2,3)4)41(53)48-36(27-39(51)52)43(55)50(7)24-23-49(5)6;1-5-6-7-8-12-25-55-34-19-17-31(18-20-34)33-28-45-40(46-29-33)32-15-13-30(14-16-32)26-35(47-42(53)37-21-22-38(56-37)44(2,3)4)41(52)48-36(27-39(50)51)43(54)49-23-10-9-11-24-49;1-5-6-7-8-11-24-54-33-18-16-30(17-19-33)32-27-44-39(45-28-32)31-14-12-29(13-15-31)25-34(46-41(52)36-20-21-37(55-36)43(2,3)4)40(51)47-35(26-38(49)50)42(53)48-22-9-10-23-48;1-5-6-7-8-9-22-54-31-16-14-28(15-17-31)30-25-44-39(45-26-30)29-12-10-27(11-13-29)23-33(47-41(53)35-19-20-36(55-35)42(2,3)4)40(52)46-32(24-38(50)51)34(48)18-21-37(43)49/h13-22,28-29,35-36H,8-12,23-27H2,1-7H3,(H,47,54)(H,48,53)(H,51,52);13-22,28-29,35-36H,5-12,23-27H2,1-4H3,(H,47,53)(H,48,52)(H,50,51);12-21,27-28,34-35H,5-11,22-26H2,1-4H3,(H,46,52)(H,47,51)(H,49,50);10-17,19-20,25-26,32-33H,5-9,18,21-24H2,1-4H3,(H2,43,49)(H,46,52)(H,47,53)(H,50,51)/t2*35-,36-;34-,35-;32-,33-/m0000/s1.
What are the key properties of (3S)-7-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,7-dioxoheptanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[2-(dimethylamino)ethyl-methylamino]-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-oxo-4-piperidin-1-ylbutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid?
(3S)-7-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,7-dioxoheptanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[2-(dimethylamino)ethyl-methylamino]-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-oxo-4-piperidin-1-ylbutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid has a molecular weight of 3119.03 g/mol, XLogP of 28.77, 78 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-amino-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,7-dioxoheptanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[2-(dimethylamino)ethyl-methylamino]-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-oxo-4-piperidin-1-ylbutanoic acid;(3S)-3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid is sourced from PubChem (CID 157268440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).