(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid

C140H140Cl11N25O26S3 — CID 159261149

About (2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid

(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid (PubChem CID 159261149) has the molecular formula C140H140Cl11N25O26S3 and a molecular weight of 3074.99 g/mol. Its IUPAC name is (2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid
• PubChem CID: 159261149
• Molecular Formula: C140H140Cl11N25O26S3
• Molecular Weight: 3074.99 g/mol
• Exact Mass: 3067.61
• IUPAC Name: (2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid
• SMILES: C=S(C)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)s2)C3)C(=O)O)o1.C=S(C)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2ccccc2O)C3)C(=O)O)c1.C[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccn4c2)C3)C(=O)O)NC#N)C1.C[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cn4cccc(O)c4n2)C3)C(=O)O)NC#N)C1.C[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(CCC(O)c2cccc(O)c2)C3)C(=O)O)NC#N)C1
• InChI: InChI=1S/C30H28Cl2N2O6S.C29H29Cl2N7O4.C29H34Cl2N6O5.C28H28Cl2N8O5.C24H21Cl3N2O6S2/c1-41(2,40)21-8-5-6-18(14-21)15-24(30(38)39)33-29(37)27-23(31)16-20-17-34(13-12-22(20)28(27)32)26(36)11-10-19-7-3-4-9-25(19)35;1-17-5-8-38(13-17)29(34-16-32)33-12-23(28(41)42)35-26(39)24-22(30)11-18-14-37(9-6-21(18)25(24)31)27(40)19-10-20-4-2-3-7-36(20)15-19;1-17-5-10-37(14-17)29(34-16-32)33-13-23(28(41)42)35-27(40)25-22(30)12-19-15-36(8-6-21(19)26(25)31)9-7-24(39)18-3-2-4-20(38)11-18;1-15-4-7-38(11-15)28(33-14-31)32-10-19(27(42)43)35-25(40)22-18(29)9-16-12-37(8-5-17(16)23(22)30)26(41)20-13-36-6-2-3-21(39)24(36)34-20;1-37(2,34)19-6-3-13(35-19)10-16(24(32)33)28-22(30)20-15(25)9-12-11-29(8-7-14(12)21(20)27)23(31)17-4-5-18(26)36-17/h3-11,14,16,24,35H,1,12-13,15,17H2,2H3,(H,33,37)(H,38,39);2-4,7,10-11,15,17,23H,5-6,8-9,12-14H2,1H3,(H,33,34)(H,35,39)(H,41,42);2-4,11-12,17,23-24,38-39H,5-10,13-15H2,1H3,(H,33,34)(H,35,40)(H,41,42);2-3,6,9,13,15,19,39H,4-5,7-8,10-12H2,1H3,(H,32,33)(H,35,40)(H,42,43);3-6,9,16H,1,7-8,10-11H2,2H3,(H,28,30)(H,32,33)/b11-10+;;;;/t24-,41?;17-,23-;17-,23-,24?;15-,19-;16-,37?/m00000/s1
• InChIKey: KWNGUDFLLZYWHB-XRHVOBKZSA-N
• XLogP: 18.08
• TPSA: 720.65 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3074.99
LogP ≤ 5	18.08
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid?

The IUPAC name of (2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid (CID 159261149) is (2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid?

The canonical SMILES for (2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid is C=S(C)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)s2)C3)C(=O)O)o1.C=S(C)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2ccccc2O)C3)C(=O)O)c1.C[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccn4c2)C3)C(=O)O)NC#N)C1.C[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cn4cccc(O)c4n2)C3)C(=O)O)NC#N)C1.C[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(CCC(O)c2cccc(O)c2)C3)C(=O)O)NC#N)C1.

What is the InChIKey of (2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid?

The InChIKey is KWNGUDFLLZYWHB-XRHVOBKZSA-N. The full InChI is InChI=1S/C30H28Cl2N2O6S.C29H29Cl2N7O4.C29H34Cl2N6O5.C28H28Cl2N8O5.C24H21Cl3N2O6S2/c1-41(2,40)21-8-5-6-18(14-21)15-24(30(38)39)33-29(37)27-23(31)16-20-17-34(13-12-22(20)28(27)32)26(36)11-10-19-7-3-4-9-25(19)35;1-17-5-8-38(13-17)29(34-16-32)33-12-23(28(41)42)35-26(39)24-22(30)11-18-14-37(9-6-21(18)25(24)31)27(40)19-10-20-4-2-3-7-36(20)15-19;1-17-5-10-37(14-17)29(34-16-32)33-13-23(28(41)42)35-27(40)25-22(30)12-19-15-36(8-6-21(19)26(25)31)9-7-24(39)18-3-2-4-20(38)11-18;1-15-4-7-38(11-15)28(33-14-31)32-10-19(27(42)43)35-25(40)22-18(29)9-16-12-37(8-5-17(16)23(22)30)26(41)20-13-36-6-2-3-21(39)24(36)34-20;1-37(2,34)19-6-3-13(35-19)10-16(24(32)33)28-22(30)20-15(25)9-12-11-29(8-7-14(12)21(20)27)23(31)17-4-5-18(26)36-17/h3-11,14,16,24,35H,1,12-13,15,17H2,2H3,(H,33,37)(H,38,39);2-4,7,10-11,15,17,23H,5-6,8-9,12-14H2,1H3,(H,33,34)(H,35,39)(H,41,42);2-4,11-12,17,23-24,38-39H,5-10,13-15H2,1H3,(H,33,34)(H,35,40)(H,41,42);2-3,6,9,13,15,19,39H,4-5,7-8,10-12H2,1H3,(H,32,33)(H,35,40)(H,42,43);3-6,9,16H,1,7-8,10-11H2,2H3,(H,28,30)(H,32,33)/b11-10+;;;;/t24-,41?;17-,23-;17-,23-,24?;15-,19-;16-,37?/m00000/s1.

What are the key properties of (2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid?

(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid has a molecular weight of 3074.99 g/mol, XLogP of 18.08, 36 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid is sourced from PubChem (CID 159261149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).