(3S)-3-[[(2S,3S)-1-[(2S)-2-benzamido-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,5R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C183H226N24O45 — CID 157472375

IUPAC(3S)-3-[[(2S,3S)-1-[(2S)-2-benzamido-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,5R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CC[C@H](C)[C@H]1C(=O)N[C@H](C=O)CC(=O)O.CC(C)[C@H](NC(=O)c1nccc2ccccc12)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@H](C=O)CC(=O)O.CC(C)[C@H](NC(=O)c1nccc2ccccc12)C(=O)N1CC[C@H](C)[C@H]1C(=O)N[C@H](C=O)CC(=O)O.CC(C)[C@H](NC(=O)c1nccc2ccccc12)C(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.COc1ccc(C(=O)N[C@H](C(=O)N2C3CCCCC3C[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1.COc1ccc(C(=O)N[C@H](C(=O)N2C[C@H](c3ccccc3)C[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1.Cc1cc(C(=O)N[C@H](C(=O)N2CC[C@H](C)[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc(C)c1O
InChIInChI=1S/C30H32N4O6.C28H34N4O6.C28H33N3O7.C26H35N3O7.C25H30N4O6.C24H33N3O7.C22H29N3O6/c1-18(2)26(33-29(39)27-22-11-7-6-8-19(22)14-15-31-27)30(40)34-23(20-9-4-3-5-10-20)12-13-24(34)28(38)32-21(17-35)16-25(36)37;1-16(2)24(31-27(37)25-20-9-5-3-7-17(20)11-12-29-25)28(38)32-21-10-6-4-8-18(21)13-22(32)26(36)30-19(15-33)14-23(34)35;1-17(2)25(30-26(35)19-9-11-22(38-3)12-10-19)28(37)31-15-20(18-7-5-4-6-8-18)13-23(31)27(36)29-21(16-32)14-24(33)34;1-15(2)23(28-24(33)16-8-10-19(36-3)11-9-16)26(35)29-20-7-5-4-6-17(20)12-21(29)25(34)27-18(14-30)13-22(31)32;1-14(2)20(28-23(33)21-18-7-5-4-6-16(18)8-10-26-21)25(35)29-11-9-15(3)22(29)24(34)27-17(13-30)12-19(31)32;1-12(2)19(26-22(32)16-8-14(4)21(31)15(5)9-16)24(34)27-7-6-13(3)20(27)23(33)25-17(11-28)10-18(29)30;1-13(2)18(24-20(29)15-7-5-4-6-8-15)22(31)25-10-9-14(3)19(25)21(30)23-16(12-26)11-17(27)28/h3-11,14-15,17-18,21,23-24,26H,12-13,16H2,1-2H3,(H,32,38)(H,33,39)(H,36,37);3,5,7,9,11-12,15-16,18-19,21-22,24H,4,6,8,10,13-14H2,1-2H3,(H,30,36)(H,31,37)(H,34,35);4-12,16-17,20-21,23,25H,13-15H2,1-3H3,(H,29,36)(H,30,35)(H,33,34);8-11,14-15,17-18,20-21,23H,4-7,12-13H2,1-3H3,(H,27,34)(H,28,33)(H,31,32);4-8,10,13-15,17,20,22H,9,11-12H2,1-3H3,(H,27,34)(H,28,33)(H,31,32);8-9,11-13,17,19-20,31H,6-7,10H2,1-5H3,(H,25,33)(H,26,32)(H,29,30);4-8,12-14,16,18-19H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,27,28)/t21-,23+,24-,26-;18?,19-,21?,22-,24-;20-,21+,23+,25+;17?,18-,20?,21-,23-;15-,17-,20-,22-;13-,17-,19-,20-;14-,16-,18-,19-/m0010000/s1
InChIKeyBVERODVBVZGARU-HNAQOVOWSA-N
MW3481.94 g/mol
LogP12.33
Rot. Bonds67

About (3S)-3-[[(2S,3S)-1-[(2S)-2-benzamido-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,5R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S,3S)-1-[(2S)-2-benzamido-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,5R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 157472375) has the molecular formula C183H226N24O45 and a molecular weight of 3481.94 g/mol. Its IUPAC name is (3S)-3-[[(2S,3S)-1-[(2S)-2-benzamido-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,5R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S,3S)-1-[(2S)-2-benzamido-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,5R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID157472375
Molecular FormulaC183H226N24O45
Molecular Weight3481.94 g/mol
Exact Mass3479.61
IUPAC Name(3S)-3-[[(2S,3S)-1-[(2S)-2-benzamido-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,5R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CC[C@H](C)[C@H]1C(=O)N[C@H](C=O)CC(=O)O.CC(C)[C@H](NC(=O)c1nccc2ccccc12)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@H](C=O)CC(=O)O.CC(C)[C@H](NC(=O)c1nccc2ccccc12)C(=O)N1CC[C@H](C)[C@H]1C(=O)N[C@H](C=O)CC(=O)O.CC(C)[C@H](NC(=O)c1nccc2ccccc12)C(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.COc1ccc(C(=O)N[C@H](C(=O)N2C3CCCCC3C[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1.COc1ccc(C(=O)N[C@H](C(=O)N2C[C@H](c3ccccc3)C[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1.Cc1cc(C(=O)N[C@H](C(=O)N2CC[C@H](C)[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc(C)c1O
InChIInChI=1S/C30H32N4O6.C28H34N4O6.C28H33N3O7.C26H35N3O7.C25H30N4O6.C24H33N3O7.C22H29N3O6/c1-18(2)26(33-29(39)27-22-11-7-6-8-19(22)14-15-31-27)30(40)34-23(20-9-4-3-5-10-20)12-13-24(34)28(38)32-21(17-35)16-25(36)37;1-16(2)24(31-27(37)25-20-9-5-3-7-17(20)11-12-29-25)28(38)32-21-10-6-4-8-18(21)13-22(32)26(36)30-19(15-33)14-23(34)35;1-17(2)25(30-26(35)19-9-11-22(38-3)12-10-19)28(37)31-15-20(18-7-5-4-6-8-18)13-23(31)27(36)29-21(16-32)14-24(33)34;1-15(2)23(28-24(33)16-8-10-19(36-3)11-9-16)26(35)29-20-7-5-4-6-17(20)12-21(29)25(34)27-18(14-30)13-22(31)32;1-14(2)20(28-23(33)21-18-7-5-4-6-16(18)8-10-26-21)25(35)29-11-9-15(3)22(29)24(34)27-17(13-30)12-19(31)32;1-12(2)19(26-22(32)16-8-14(4)21(31)15(5)9-16)24(34)27-7-6-13(3)20(27)23(33)25-17(11-28)10-18(29)30;1-13(2)18(24-20(29)15-7-5-4-6-8-15)22(31)25-10-9-14(3)19(25)21(30)23-16(12-26)11-17(27)28/h3-11,14-15,17-18,21,23-24,26H,12-13,16H2,1-2H3,(H,32,38)(H,33,39)(H,36,37);3,5,7,9,11-12,15-16,18-19,21-22,24H,4,6,8,10,13-14H2,1-2H3,(H,30,36)(H,31,37)(H,34,35);4-12,16-17,20-21,23,25H,13-15H2,1-3H3,(H,29,36)(H,30,35)(H,33,34);8-11,14-15,17-18,20-21,23H,4-7,12-13H2,1-3H3,(H,27,34)(H,28,33)(H,31,32);4-8,10,13-15,17,20,22H,9,11-12H2,1-3H3,(H,27,34)(H,28,33)(H,31,32);8-9,11-13,17,19-20,31H,6-7,10H2,1-5H3,(H,25,33)(H,26,32)(H,29,30);4-8,12-14,16,18-19H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,27,28)/t21-,23+,24-,26-;18?,19-,21?,22-,24-;20-,21+,23+,25+;17?,18-,20?,21-,23-;15-,17-,20-,22-;13-,17-,19-,20-;14-,16-,18-,19-/m0010000/s1
InChIKeyBVERODVBVZGARU-HNAQOVOWSA-N
XLogP12.33
TPSA1007.52 Ų
H-Bond Donors22
H-Bond Acceptors41
Rotatable Bonds67
Heavy Atoms252
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003481.94
LogP ≤ 512.33
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1041

Analyze (3S)-3-[[(2S,3S)-1-[(2S)-2-benzamido-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,5R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,3S)-1-[(2S)-2-benzamido-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,5R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S,3S)-1-[(2S)-2-benzamido-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,5R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 157472375) is (3S)-3-[[(2S,3S)-1-[(2S)-2-benzamido-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,5R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S,3S)-1-[(2S)-2-benzamido-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,5R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S,3S)-1-[(2S)-2-benzamido-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,5R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CC[C@H](C)[C@H]1C(=O)N[C@H](C=O)CC(=O)O.CC(C)[C@H](NC(=O)c1nccc2ccccc12)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@H](C=O)CC(=O)O.CC(C)[C@H](NC(=O)c1nccc2ccccc12)C(=O)N1CC[C@H](C)[C@H]1C(=O)N[C@H](C=O)CC(=O)O.CC(C)[C@H](NC(=O)c1nccc2ccccc12)C(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.COc1ccc(C(=O)N[C@H](C(=O)N2C3CCCCC3C[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1.COc1ccc(C(=O)N[C@H](C(=O)N2C[C@H](c3ccccc3)C[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1.Cc1cc(C(=O)N[C@H](C(=O)N2CC[C@H](C)[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc(C)c1O.
What is the InChIKey of (3S)-3-[[(2S,3S)-1-[(2S)-2-benzamido-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,5R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is BVERODVBVZGARU-HNAQOVOWSA-N. The full InChI is InChI=1S/C30H32N4O6.C28H34N4O6.C28H33N3O7.C26H35N3O7.C25H30N4O6.C24H33N3O7.C22H29N3O6/c1-18(2)26(33-29(39)27-22-11-7-6-8-19(22)14-15-31-27)30(40)34-23(20-9-4-3-5-10-20)12-13-24(34)28(38)32-21(17-35)16-25(36)37;1-16(2)24(31-27(37)25-20-9-5-3-7-17(20)11-12-29-25)28(38)32-21-10-6-4-8-18(21)13-22(32)26(36)30-19(15-33)14-23(34)35;1-17(2)25(30-26(35)19-9-11-22(38-3)12-10-19)28(37)31-15-20(18-7-5-4-6-8-18)13-23(31)27(36)29-21(16-32)14-24(33)34;1-15(2)23(28-24(33)16-8-10-19(36-3)11-9-16)26(35)29-20-7-5-4-6-17(20)12-21(29)25(34)27-18(14-30)13-22(31)32;1-14(2)20(28-23(33)21-18-7-5-4-6-16(18)8-10-26-21)25(35)29-11-9-15(3)22(29)24(34)27-17(13-30)12-19(31)32;1-12(2)19(26-22(32)16-8-14(4)21(31)15(5)9-16)24(34)27-7-6-13(3)20(27)23(33)25-17(11-28)10-18(29)30;1-13(2)18(24-20(29)15-7-5-4-6-8-15)22(31)25-10-9-14(3)19(25)21(30)23-16(12-26)11-17(27)28/h3-11,14-15,17-18,21,23-24,26H,12-13,16H2,1-2H3,(H,32,38)(H,33,39)(H,36,37);3,5,7,9,11-12,15-16,18-19,21-22,24H,4,6,8,10,13-14H2,1-2H3,(H,30,36)(H,31,37)(H,34,35);4-12,16-17,20-21,23,25H,13-15H2,1-3H3,(H,29,36)(H,30,35)(H,33,34);8-11,14-15,17-18,20-21,23H,4-7,12-13H2,1-3H3,(H,27,34)(H,28,33)(H,31,32);4-8,10,13-15,17,20,22H,9,11-12H2,1-3H3,(H,27,34)(H,28,33)(H,31,32);8-9,11-13,17,19-20,31H,6-7,10H2,1-5H3,(H,25,33)(H,26,32)(H,29,30);4-8,12-14,16,18-19H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,27,28)/t21-,23+,24-,26-;18?,19-,21?,22-,24-;20-,21+,23+,25+;17?,18-,20?,21-,23-;15-,17-,20-,22-;13-,17-,19-,20-;14-,16-,18-,19-/m0010000/s1.
What are the key properties of (3S)-3-[[(2S,3S)-1-[(2S)-2-benzamido-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,5R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S,3S)-1-[(2S)-2-benzamido-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,5R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 3481.94 g/mol, XLogP of 12.33, 67 rotatable bonds, 22 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S,3S)-1-[(2S)-2-benzamido-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,3S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,5R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 157472375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).