(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid;1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid

C218H263N23O27S2 — CID 160848482

IUPAC(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid;1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCC(C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4CC(OC)CC4C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4C[C@H](N(C)C)C[C@H]4C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4C[C@H](OC(C)(C)C)C[C@H]4C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(Cc4c[nH]c5ncccc45)C(=O)O)cc3)nc2)cc1
InChIInChI=1S/C46H58N4O6.C45H50N6O5S.C44H55N5O5.C43H52N4O6.C40H48N4O5S/c1-8-9-10-11-12-25-55-37-23-19-32(20-24-37)35-28-47-41(48-29-35)33-15-13-31(14-16-33)26-39(49-42(51)34-17-21-36(22-18-34)45(2,3)4)43(52)50-30-38(56-46(5,6)7)27-40(50)44(53)54;1-5-6-7-8-9-23-56-34-18-16-30(17-19-34)33-27-47-40(48-28-33)31-14-12-29(13-15-31)24-36(50-43(53)38-20-21-39(57-38)45(2,3)4)42(52)51-37(44(54)55)25-32-26-49-41-35(32)11-10-22-46-41;1-7-8-9-10-11-24-54-37-22-18-31(19-23-37)34-27-45-40(46-28-34)32-14-12-30(13-15-32)25-38(42(51)49-29-36(48(5)6)26-39(49)43(52)53)47-41(50)33-16-20-35(21-17-33)44(2,3)4;1-6-7-8-9-10-23-53-35-21-17-30(18-22-35)33-26-44-39(45-27-33)31-13-11-29(12-14-31)24-37(41(49)47-28-36(52-5)25-38(47)42(50)51)46-40(48)32-15-19-34(20-16-32)43(2,3)4;1-5-6-7-8-9-22-49-32-16-14-28(15-17-32)31-24-41-36(42-25-31)29-12-10-27(11-13-29)23-33(38(46)44-21-20-30(26-44)39(47)48)43-37(45)34-18-19-35(50-34)40(2,3)4/h13-24,28-29,38-40H,8-12,25-27,30H2,1-7H3,(H,49,51)(H,53,54);10-22,26-28,36-37H,5-9,23-25H2,1-4H3,(H,46,49)(H,50,53)(H,51,52)(H,54,55);12-23,27-28,36,38-39H,7-11,24-26,29H2,1-6H3,(H,47,50)(H,52,53);11-22,26-27,36-38H,6-10,23-25,28H2,1-5H3,(H,46,48)(H,50,51);10-19,24-25,30,33H,5-9,20-23,26H2,1-4H3,(H,43,45)(H,47,48)/t38-,39+,40+;36-,37?;36-,38+,39+;36?,37-,38?;/m1010./s1
InChIKeySIYJPVHKYZNDAR-PGWFBFMFSA-N
MW3701.77 g/mol
LogP39.92
Rot. Bonds81

About (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid;1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid

(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid;1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 160848482) has the molecular formula C218H263N23O27S2 and a molecular weight of 3701.77 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid;1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid;1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID160848482
Molecular FormulaC218H263N23O27S2
Molecular Weight3701.77 g/mol
Exact Mass3698.94
IUPAC Name(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid;1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCC(C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4CC(OC)CC4C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4C[C@H](N(C)C)C[C@H]4C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4C[C@H](OC(C)(C)C)C[C@H]4C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(Cc4c[nH]c5ncccc45)C(=O)O)cc3)nc2)cc1
InChIInChI=1S/C46H58N4O6.C45H50N6O5S.C44H55N5O5.C43H52N4O6.C40H48N4O5S/c1-8-9-10-11-12-25-55-37-23-19-32(20-24-37)35-28-47-41(48-29-35)33-15-13-31(14-16-33)26-39(49-42(51)34-17-21-36(22-18-34)45(2,3)4)43(52)50-30-38(56-46(5,6)7)27-40(50)44(53)54;1-5-6-7-8-9-23-56-34-18-16-30(17-19-34)33-27-47-40(48-28-33)31-14-12-29(13-15-31)24-36(50-43(53)38-20-21-39(57-38)45(2,3)4)42(52)51-37(44(54)55)25-32-26-49-41-35(32)11-10-22-46-41;1-7-8-9-10-11-24-54-37-22-18-31(19-23-37)34-27-45-40(46-28-34)32-14-12-30(13-15-32)25-38(42(51)49-29-36(48(5)6)26-39(49)43(52)53)47-41(50)33-16-20-35(21-17-33)44(2,3)4;1-6-7-8-9-10-23-53-35-21-17-30(18-22-35)33-26-44-39(45-27-33)31-13-11-29(12-14-31)24-37(41(49)47-28-36(52-5)25-38(47)42(50)51)46-40(48)32-15-19-34(20-16-32)43(2,3)4;1-5-6-7-8-9-22-49-32-16-14-28(15-17-32)31-24-41-36(42-25-31)29-12-10-27(11-13-29)23-33(38(46)44-21-20-30(26-44)39(47)48)43-37(45)34-18-19-35(50-34)40(2,3)4/h13-24,28-29,38-40H,8-12,25-27,30H2,1-7H3,(H,49,51)(H,53,54);10-22,26-28,36-37H,5-9,23-25H2,1-4H3,(H,46,49)(H,50,53)(H,51,52)(H,54,55);12-23,27-28,36,38-39H,7-11,24-26,29H2,1-6H3,(H,47,50)(H,52,53);11-22,26-27,36-38H,6-10,23-25,28H2,1-5H3,(H,46,48)(H,50,51);10-19,24-25,30,33H,5-9,20-23,26H2,1-4H3,(H,43,45)(H,47,48)/t38-,39+,40+;36-,37?;36-,38+,39+;36?,37-,38?;/m1010./s1
InChIKeySIYJPVHKYZNDAR-PGWFBFMFSA-N
XLogP39.92
TPSA667.77 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds81
Heavy Atoms270
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003701.77
LogP ≤ 539.92
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Analyze (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid;1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid;1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid;1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid (CID 160848482) is (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid;1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid;1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid;1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCC(C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4CC(OC)CC4C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4C[C@H](N(C)C)C[C@H]4C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4C[C@H](OC(C)(C)C)C[C@H]4C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(Cc4c[nH]c5ncccc45)C(=O)O)cc3)nc2)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid;1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SIYJPVHKYZNDAR-PGWFBFMFSA-N. The full InChI is InChI=1S/C46H58N4O6.C45H50N6O5S.C44H55N5O5.C43H52N4O6.C40H48N4O5S/c1-8-9-10-11-12-25-55-37-23-19-32(20-24-37)35-28-47-41(48-29-35)33-15-13-31(14-16-33)26-39(49-42(51)34-17-21-36(22-18-34)45(2,3)4)43(52)50-30-38(56-46(5,6)7)27-40(50)44(53)54;1-5-6-7-8-9-23-56-34-18-16-30(17-19-34)33-27-47-40(48-28-33)31-14-12-29(13-15-31)24-36(50-43(53)38-20-21-39(57-38)45(2,3)4)42(52)51-37(44(54)55)25-32-26-49-41-35(32)11-10-22-46-41;1-7-8-9-10-11-24-54-37-22-18-31(19-23-37)34-27-45-40(46-28-34)32-14-12-30(13-15-32)25-38(42(51)49-29-36(48(5)6)26-39(49)43(52)53)47-41(50)33-16-20-35(21-17-33)44(2,3)4;1-6-7-8-9-10-23-53-35-21-17-30(18-22-35)33-26-44-39(45-27-33)31-13-11-29(12-14-31)24-37(41(49)47-28-36(52-5)25-38(47)42(50)51)46-40(48)32-15-19-34(20-16-32)43(2,3)4;1-5-6-7-8-9-22-49-32-16-14-28(15-17-32)31-24-41-36(42-25-31)29-12-10-27(11-13-29)23-33(38(46)44-21-20-30(26-44)39(47)48)43-37(45)34-18-19-35(50-34)40(2,3)4/h13-24,28-29,38-40H,8-12,25-27,30H2,1-7H3,(H,49,51)(H,53,54);10-22,26-28,36-37H,5-9,23-25H2,1-4H3,(H,46,49)(H,50,53)(H,51,52)(H,54,55);12-23,27-28,36,38-39H,7-11,24-26,29H2,1-6H3,(H,47,50)(H,52,53);11-22,26-27,36-38H,6-10,23-25,28H2,1-5H3,(H,46,48)(H,50,51);10-19,24-25,30,33H,5-9,20-23,26H2,1-4H3,(H,43,45)(H,47,48)/t38-,39+,40+;36-,37?;36-,38+,39+;36?,37-,38?;/m1010./s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid;1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid?
(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid;1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 3701.77 g/mol, XLogP of 39.92, 81 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid;1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 160848482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).