(2S)-3-amino-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[1,3-dichloro-6-(furan-2-ylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;[(3S)-3-hydroxypyrrolidin-1-yl]methylidenecyanamide

C163H141Cl12N21O37S6 — CID 157299588

About (2S)-3-amino-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[1,3-dichloro-6-(furan-2-ylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;[(3S)-3-hydroxypyrrolidin-1-yl]methylidenecyanamide

(2S)-3-amino-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[1,3-dichloro-6-(furan-2-ylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;[(3S)-3-hydroxypyrrolidin-1-yl]methylidenecyanamide (PubChem CID 157299588) has the molecular formula C163H141Cl12N21O37S6 and a molecular weight of 3603.87 g/mol. Its IUPAC name is (2S)-3-amino-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[1,3-dichloro-6-(furan-2-ylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;[(3S)-3-hydroxypyrrolidin-1-yl]methylidenecyanamide.

Molecular Properties

• Compound Name: (2S)-3-amino-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[1,3-dichloro-6-(furan-2-ylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;[(3S)-3-hydroxypyrrolidin-1-yl]methylidenecyanamide
• PubChem CID: 157299588
• Molecular Formula: C163H141Cl12N21O37S6
• Molecular Weight: 3603.87 g/mol
• Exact Mass: 3595.44
• IUPAC Name: (2S)-3-amino-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[1,3-dichloro-6-(furan-2-ylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;[(3S)-3-hydroxypyrrolidin-1-yl]methylidenecyanamide
• SMILES: CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(C(=O)NCc3ccc4ccoc4c3)cc2Cl)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4cccnc4[nH]2)C3)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cccc(O)c2)C3)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3cc(C(=O)NCc4ccco4)ccc3c2Cl)C(=O)O)c1.N#C/N=C/N1CC[C@H](O)C1.NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3s1)C2)C(=O)O.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2)C(=O)O)c1cccs1
• InChI: InChI=1S/C28H24Cl2N4O6S.C27H24Cl2N2O7S.2C27H22Cl2N2O7S.C26H21Cl2N5O5S.C22H19Cl2N3O4S.C6H9N3O/c1-41(39,40)18-6-2-4-15(10-18)11-22(28(37)38)33-26(35)23-20(29)12-17-14-34(9-7-19(17)24(23)30)27(36)21-13-16-5-3-8-31-25(16)32-21;1-39(37,38)19-7-2-4-15(10-19)11-22(27(35)36)30-25(33)23-21(28)13-17-14-31(9-8-20(17)24(23)29)26(34)16-5-3-6-18(32)12-16;1-39(36,37)19-6-2-4-15(10-19)11-22(27(34)35)31-26(33)23-21(28)13-17-12-16(7-8-20(17)24(23)29)25(32)30-14-18-5-3-9-38-18;1-39(36,37)19-4-2-3-15(9-19)10-22(27(34)35)31-26(33)24-20(28)12-18(13-21(24)29)25(32)30-14-16-5-6-17-7-8-38-23(17)11-16;27-17-10-14-13-32(25(36)18-11-15-4-1-2-7-33(15)31-18)8-6-16(14)22(28)21(17)24(35)30-19(26(37)38)12-29-23(34)20-5-3-9-39-20;23-14-7-12-10-27(21(29)17-8-11-3-1-2-4-16(11)32-17)6-5-13(12)19(24)18(14)20(28)26-15(9-25)22(30)31;7-4-8-5-9-2-1-6(10)3-9/h2-6,8,10,12-13,22H,7,9,11,14H2,1H3,(H,31,32)(H,33,35)(H,37,38);2-7,10,12-13,22,32H,8-9,11,14H2,1H3,(H,30,33)(H,35,36);2-10,12-13,22H,11,14H2,1H3,(H,30,32)(H,31,33)(H,34,35);2-9,11-13,22H,10,14H2,1H3,(H,30,32)(H,31,33)(H,34,35);1-5,7,9-11,19H,6,8,12-13H2,(H,29,34)(H,30,35)(H,37,38);1-4,7-8,15H,5-6,9-10,25H2,(H,26,28)(H,30,31);5-6,10H,1-3H2/b;;;;;;8-5+/t4*22-;19-;15-;6-/m0000000/s1
• InChIKey: BBSZIJNDFCSDHJ-XVECJEDTSA-N
• XLogP: 23.25
• TPSA: 881.63 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 39
• Rotatable Bonds: 45
• Heavy Atoms: 239
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3603.87
LogP ≤ 5	23.25
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[1,3-dichloro-6-(furan-2-ylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;[(3S)-3-hydroxypyrrolidin-1-yl]methylidenecyanamide?

The IUPAC name of (2S)-3-amino-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[1,3-dichloro-6-(furan-2-ylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;[(3S)-3-hydroxypyrrolidin-1-yl]methylidenecyanamide (CID 157299588) is (2S)-3-amino-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[1,3-dichloro-6-(furan-2-ylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;[(3S)-3-hydroxypyrrolidin-1-yl]methylidenecyanamide.

What is the SMILES notation for (2S)-3-amino-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[1,3-dichloro-6-(furan-2-ylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;[(3S)-3-hydroxypyrrolidin-1-yl]methylidenecyanamide?

The canonical SMILES for (2S)-3-amino-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[1,3-dichloro-6-(furan-2-ylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;[(3S)-3-hydroxypyrrolidin-1-yl]methylidenecyanamide is CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(C(=O)NCc3ccc4ccoc4c3)cc2Cl)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4cccnc4[nH]2)C3)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cccc(O)c2)C3)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3cc(C(=O)NCc4ccco4)ccc3c2Cl)C(=O)O)c1.N#C/N=C/N1CC[C@H](O)C1.NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3s1)C2)C(=O)O.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2)C(=O)O)c1cccs1.

What is the InChIKey of (2S)-3-amino-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[1,3-dichloro-6-(furan-2-ylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;[(3S)-3-hydroxypyrrolidin-1-yl]methylidenecyanamide?

The InChIKey is BBSZIJNDFCSDHJ-XVECJEDTSA-N. The full InChI is InChI=1S/C28H24Cl2N4O6S.C27H24Cl2N2O7S.2C27H22Cl2N2O7S.C26H21Cl2N5O5S.C22H19Cl2N3O4S.C6H9N3O/c1-41(39,40)18-6-2-4-15(10-18)11-22(28(37)38)33-26(35)23-20(29)12-17-14-34(9-7-19(17)24(23)30)27(36)21-13-16-5-3-8-31-25(16)32-21;1-39(37,38)19-7-2-4-15(10-19)11-22(27(35)36)30-25(33)23-21(28)13-17-14-31(9-8-20(17)24(23)29)26(34)16-5-3-6-18(32)12-16;1-39(36,37)19-6-2-4-15(10-19)11-22(27(34)35)31-26(33)23-21(28)13-17-12-16(7-8-20(17)24(23)29)25(32)30-14-18-5-3-9-38-18;1-39(36,37)19-4-2-3-15(9-19)10-22(27(34)35)31-26(33)24-20(28)12-18(13-21(24)29)25(32)30-14-16-5-6-17-7-8-38-23(17)11-16;27-17-10-14-13-32(25(36)18-11-15-4-1-2-7-33(15)31-18)8-6-16(14)22(28)21(17)24(35)30-19(26(37)38)12-29-23(34)20-5-3-9-39-20;23-14-7-12-10-27(21(29)17-8-11-3-1-2-4-16(11)32-17)6-5-13(12)19(24)18(14)20(28)26-15(9-25)22(30)31;7-4-8-5-9-2-1-6(10)3-9/h2-6,8,10,12-13,22H,7,9,11,14H2,1H3,(H,31,32)(H,33,35)(H,37,38);2-7,10,12-13,22,32H,8-9,11,14H2,1H3,(H,30,33)(H,35,36);2-10,12-13,22H,11,14H2,1H3,(H,30,32)(H,31,33)(H,34,35);2-9,11-13,22H,10,14H2,1H3,(H,30,32)(H,31,33)(H,34,35);1-5,7,9-11,19H,6,8,12-13H2,(H,29,34)(H,30,35)(H,37,38);1-4,7-8,15H,5-6,9-10,25H2,(H,26,28)(H,30,31);5-6,10H,1-3H2/b;;;;;;8-5+/t4*22-;19-;15-;6-/m0000000/s1.

What are the key properties of (2S)-3-amino-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[1,3-dichloro-6-(furan-2-ylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;[(3S)-3-hydroxypyrrolidin-1-yl]methylidenecyanamide?

(2S)-3-amino-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[1,3-dichloro-6-(furan-2-ylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;[(3S)-3-hydroxypyrrolidin-1-yl]methylidenecyanamide has a molecular weight of 3603.87 g/mol, XLogP of 23.25, 45 rotatable bonds, 19 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[1,3-dichloro-6-(furan-2-ylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;[(3S)-3-hydroxypyrrolidin-1-yl]methylidenecyanamide is sourced from PubChem (CID 157299588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).