[(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate

C140H184Cl5N31O21 — CID 162053789

IUPAC[(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate
SMILESCC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H](N)C(C)C)c3cccc(Cl)c3)c2)n1.CC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H](NC)C(C)C)c3cccc(Cl)c3)c2)n1.CC[C@H](COC(=O)C(C)(C)N)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)C(C)(C)N)c3cccc(Cl)c3)c2)n1.CC[C@H](COC(=O)[C@@H](N)C(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1.CC[C@H](COC(=O)[C@@H](NC)C(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C30H40ClN7O5.2C28H37ClN6O4.2C27H35ClN6O4/c1-7-21(15-42-26(40)29(3,4)32)36-28-35-13-17(2)24(38-28)19-12-22(34-14-19)25(39)37-23(16-43-27(41)30(5,6)33)18-9-8-10-20(31)11-18;1-6-21(15-39-27(38)24(30-5)16(2)3)33-28-32-12-17(4)25(35-28)19-11-22(31-13-19)26(37)34-23(14-36)18-8-7-9-20(29)10-18;1-6-21(14-36)33-28-32-12-17(4)25(35-28)19-11-22(31-13-19)26(37)34-23(18-8-7-9-20(29)10-18)15-39-27(38)24(30-5)16(2)3;1-5-20(14-38-26(37)23(29)15(2)3)32-27-31-11-16(4)24(34-27)18-10-21(30-12-18)25(36)33-22(13-35)17-7-6-8-19(28)9-17;1-5-20(13-35)32-27-31-11-16(4)24(34-27)18-10-21(30-12-18)25(36)33-22(17-7-6-8-19(28)9-17)14-38-26(37)23(29)15(2)3/h8-14,21,23,34H,7,15-16,32-33H2,1-6H3,(H,37,39)(H,35,36,38);2*7-13,16,21,23-24,30-31,36H,6,14-15H2,1-5H3,(H,34,37)(H,32,33,35);2*6-12,15,20,22-23,30,35H,5,13-14,29H2,1-4H3,(H,33,36)(H,31,32,34)/t21-,23-;2*21-,23-,24+;2*20-,22-,23+/m11111/s1
InChIKeyYYXCGNYOYVHZPN-DHJVTOOTSA-N
MW2814.47 g/mol
LogP18.63
Rot. Bonds63

About [(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate

[(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate (PubChem CID 162053789) has the molecular formula C140H184Cl5N31O21 and a molecular weight of 2814.47 g/mol. Its IUPAC name is [(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate.

Molecular Properties

Compound Name[(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate
PubChem CID162053789
Molecular FormulaC140H184Cl5N31O21
Molecular Weight2814.47 g/mol
Exact Mass2810.27
IUPAC Name[(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate
SMILESCC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H](N)C(C)C)c3cccc(Cl)c3)c2)n1.CC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H](NC)C(C)C)c3cccc(Cl)c3)c2)n1.CC[C@H](COC(=O)C(C)(C)N)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)C(C)(C)N)c3cccc(Cl)c3)c2)n1.CC[C@H](COC(=O)[C@@H](N)C(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1.CC[C@H](COC(=O)[C@@H](NC)C(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C30H40ClN7O5.2C28H37ClN6O4.2C27H35ClN6O4/c1-7-21(15-42-26(40)29(3,4)32)36-28-35-13-17(2)24(38-28)19-12-22(34-14-19)25(39)37-23(16-43-27(41)30(5,6)33)18-9-8-10-20(31)11-18;1-6-21(15-39-27(38)24(30-5)16(2)3)33-28-32-12-17(4)25(35-28)19-11-22(31-13-19)26(37)34-23(14-36)18-8-7-9-20(29)10-18;1-6-21(14-36)33-28-32-12-17(4)25(35-28)19-11-22(31-13-19)26(37)34-23(18-8-7-9-20(29)10-18)15-39-27(38)24(30-5)16(2)3;1-5-20(14-38-26(37)23(29)15(2)3)32-27-31-11-16(4)24(34-27)18-10-21(30-12-18)25(36)33-22(13-35)17-7-6-8-19(28)9-17;1-5-20(13-35)32-27-31-11-16(4)24(34-27)18-10-21(30-12-18)25(36)33-22(17-7-6-8-19(28)9-17)14-38-26(37)23(29)15(2)3/h8-14,21,23,34H,7,15-16,32-33H2,1-6H3,(H,37,39)(H,35,36,38);2*7-13,16,21,23-24,30-31,36H,6,14-15H2,1-5H3,(H,34,37)(H,32,33,35);2*6-12,15,20,22-23,30,35H,5,13-14,29H2,1-4H3,(H,33,36)(H,31,32,34)/t21-,23-;2*21-,23-,24+;2*20-,22-,23+/m11111/s1
InChIKeyYYXCGNYOYVHZPN-DHJVTOOTSA-N
XLogP18.63
TPSA780.36 Ų
H-Bond Donors25
H-Bond Acceptors42
Rotatable Bonds63
Heavy Atoms197
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002814.47
LogP ≤ 518.63
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate?
The IUPAC name of [(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate (CID 162053789) is [(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate.
What is the SMILES notation for [(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate?
The canonical SMILES for [(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate is CC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H](N)C(C)C)c3cccc(Cl)c3)c2)n1.CC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H](NC)C(C)C)c3cccc(Cl)c3)c2)n1.CC[C@H](COC(=O)C(C)(C)N)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)C(C)(C)N)c3cccc(Cl)c3)c2)n1.CC[C@H](COC(=O)[C@@H](N)C(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1.CC[C@H](COC(=O)[C@@H](NC)C(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1.
What is the InChIKey of [(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate?
The InChIKey is YYXCGNYOYVHZPN-DHJVTOOTSA-N. The full InChI is InChI=1S/C30H40ClN7O5.2C28H37ClN6O4.2C27H35ClN6O4/c1-7-21(15-42-26(40)29(3,4)32)36-28-35-13-17(2)24(38-28)19-12-22(34-14-19)25(39)37-23(16-43-27(41)30(5,6)33)18-9-8-10-20(31)11-18;1-6-21(15-39-27(38)24(30-5)16(2)3)33-28-32-12-17(4)25(35-28)19-11-22(31-13-19)26(37)34-23(14-36)18-8-7-9-20(29)10-18;1-6-21(14-36)33-28-32-12-17(4)25(35-28)19-11-22(31-13-19)26(37)34-23(18-8-7-9-20(29)10-18)15-39-27(38)24(30-5)16(2)3;1-5-20(14-38-26(37)23(29)15(2)3)32-27-31-11-16(4)24(34-27)18-10-21(30-12-18)25(36)33-22(13-35)17-7-6-8-19(28)9-17;1-5-20(13-35)32-27-31-11-16(4)24(34-27)18-10-21(30-12-18)25(36)33-22(17-7-6-8-19(28)9-17)14-38-26(37)23(29)15(2)3/h8-14,21,23,34H,7,15-16,32-33H2,1-6H3,(H,37,39)(H,35,36,38);2*7-13,16,21,23-24,30-31,36H,6,14-15H2,1-5H3,(H,34,37)(H,32,33,35);2*6-12,15,20,22-23,30,35H,5,13-14,29H2,1-4H3,(H,33,36)(H,31,32,34)/t21-,23-;2*21-,23-,24+;2*20-,22-,23+/m11111/s1.
What are the key properties of [(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate?
[(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate has a molecular weight of 2814.47 g/mol, XLogP of 18.63, 63 rotatable bonds, 25 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 162053789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).