[(2R)-2-[[4-[5-[[(1S)-2-[(2S)-2-aminopropanoyl]oxy-1-(3-methylphenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-aminopropanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate

C95H129Cl2N19O19 — CID 158785712

IUPAC[(2R)-2-[[4-[5-[[(1S)-2-[(2S)-2-aminopropanoyl]oxy-1-(3-methylphenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-aminopropanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate
SMILESCC[C@H](COC(=O)COCCOC)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)COCCOC)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](COC(=O)[C@@H](NC)C(C)C)c3cccc(Cl)c3)c2)n1.CC[C@H](COC(=O)[C@H](C)N)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@H](C)N)c3cccc(C)c3)c2)n1
InChIInChI=1S/C34H48ClN7O5.C32H42ClN5O9.C29H39N7O5/c1-9-25(17-46-32(44)28(36-7)19(2)3)40-34-39-15-21(6)30(42-34)23-14-26(38-16-23)31(43)41-27(22-11-10-12-24(35)13-22)18-47-33(45)29(37-8)20(4)5;1-5-25(17-46-28(39)19-44-11-9-42-3)36-32-35-15-21(2)30(38-32)23-14-26(34-16-23)31(41)37-27(22-7-6-8-24(33)13-22)18-47-29(40)20-45-12-10-43-4;1-6-22(14-40-27(38)18(4)30)34-29-33-12-17(3)25(36-29)21-11-23(32-13-21)26(37)35-24(15-41-28(39)19(5)31)20-9-7-8-16(2)10-20/h10-16,19-20,25,27-29,36-38H,9,17-18H2,1-8H3,(H,41,43)(H,39,40,42);6-8,13-16,25,27,34H,5,9-12,17-20H2,1-4H3,(H,37,41)(H,35,36,38);7-13,18-19,22,24,32H,6,14-15,30-31H2,1-5H3,(H,35,37)(H,33,34,36)/t25-,27-,28+,29+;25-,27-;18-,19-,22+,24+/m110/s1
InChIKeyIRQRMSAQPJIMNG-XJDWSQMNSA-N
MW1912.10 g/mol
LogP10.71
Rot. Bonds51

About [(2R)-2-[[4-[5-[[(1S)-2-[(2S)-2-aminopropanoyl]oxy-1-(3-methylphenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-aminopropanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate

[(2R)-2-[[4-[5-[[(1S)-2-[(2S)-2-aminopropanoyl]oxy-1-(3-methylphenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-aminopropanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate (PubChem CID 158785712) has the molecular formula C95H129Cl2N19O19 and a molecular weight of 1912.10 g/mol. Its IUPAC name is [(2R)-2-[[4-[5-[[(1S)-2-[(2S)-2-aminopropanoyl]oxy-1-(3-methylphenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-aminopropanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]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-[(2S)-2-aminopropanoyl]oxy-1-(3-methylphenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-aminopropanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate
PubChem CID158785712
Molecular FormulaC95H129Cl2N19O19
Molecular Weight1912.10 g/mol
Exact Mass1909.91
IUPAC Name[(2R)-2-[[4-[5-[[(1S)-2-[(2S)-2-aminopropanoyl]oxy-1-(3-methylphenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-aminopropanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate
SMILESCC[C@H](COC(=O)COCCOC)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)COCCOC)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](COC(=O)[C@@H](NC)C(C)C)c3cccc(Cl)c3)c2)n1.CC[C@H](COC(=O)[C@H](C)N)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@H](C)N)c3cccc(C)c3)c2)n1
InChIInChI=1S/C34H48ClN7O5.C32H42ClN5O9.C29H39N7O5/c1-9-25(17-46-32(44)28(36-7)19(2)3)40-34-39-15-21(6)30(42-34)23-14-26(38-16-23)31(43)41-27(22-11-10-12-24(35)13-22)18-47-33(45)29(37-8)20(4)5;1-5-25(17-46-28(39)19-44-11-9-42-3)36-32-35-15-21(2)30(38-32)23-14-26(34-16-23)31(41)37-27(22-7-6-8-24(33)13-22)18-47-29(40)20-45-12-10-43-4;1-6-22(14-40-27(38)18(4)30)34-29-33-12-17(3)25(36-29)21-11-23(32-13-21)26(37)35-24(15-41-28(39)19(5)31)20-9-7-8-16(2)10-20/h10-16,19-20,25,27-29,36-38H,9,17-18H2,1-8H3,(H,41,43)(H,39,40,42);6-8,13-16,25,27,34H,5,9-12,17-20H2,1-4H3,(H,37,41)(H,35,36,38);7-13,18-19,22,24,32H,6,14-15,30-31H2,1-5H3,(H,35,37)(H,33,34,36)/t25-,27-,28+,29+;25-,27-;18-,19-,22+,24+/m110/s1
InChIKeyIRQRMSAQPJIMNG-XJDWSQMNSA-N
XLogP10.71
TPSA518.92 Ų
H-Bond Donors13
H-Bond Acceptors32
Rotatable Bonds51
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001912.10
LogP ≤ 510.71
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze [(2R)-2-[[4-[5-[[(1S)-2-[(2S)-2-aminopropanoyl]oxy-1-(3-methylphenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-aminopropanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[4-[5-[[(1S)-2-[(2S)-2-aminopropanoyl]oxy-1-(3-methylphenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-aminopropanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]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-[(2S)-2-aminopropanoyl]oxy-1-(3-methylphenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-aminopropanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate (CID 158785712) is [(2R)-2-[[4-[5-[[(1S)-2-[(2S)-2-aminopropanoyl]oxy-1-(3-methylphenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-aminopropanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]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-[(2S)-2-aminopropanoyl]oxy-1-(3-methylphenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-aminopropanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]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-[(2S)-2-aminopropanoyl]oxy-1-(3-methylphenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-aminopropanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate is CC[C@H](COC(=O)COCCOC)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)COCCOC)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](COC(=O)[C@@H](NC)C(C)C)c3cccc(Cl)c3)c2)n1.CC[C@H](COC(=O)[C@H](C)N)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@H](C)N)c3cccc(C)c3)c2)n1.
What is the InChIKey of [(2R)-2-[[4-[5-[[(1S)-2-[(2S)-2-aminopropanoyl]oxy-1-(3-methylphenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-aminopropanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate?
The InChIKey is IRQRMSAQPJIMNG-XJDWSQMNSA-N. The full InChI is InChI=1S/C34H48ClN7O5.C32H42ClN5O9.C29H39N7O5/c1-9-25(17-46-32(44)28(36-7)19(2)3)40-34-39-15-21(6)30(42-34)23-14-26(38-16-23)31(43)41-27(22-11-10-12-24(35)13-22)18-47-33(45)29(37-8)20(4)5;1-5-25(17-46-28(39)19-44-11-9-42-3)36-32-35-15-21(2)30(38-32)23-14-26(34-16-23)31(41)37-27(22-7-6-8-24(33)13-22)18-47-29(40)20-45-12-10-43-4;1-6-22(14-40-27(38)18(4)30)34-29-33-12-17(3)25(36-29)21-11-23(32-13-21)26(37)35-24(15-41-28(39)19(5)31)20-9-7-8-16(2)10-20/h10-16,19-20,25,27-29,36-38H,9,17-18H2,1-8H3,(H,41,43)(H,39,40,42);6-8,13-16,25,27,34H,5,9-12,17-20H2,1-4H3,(H,37,41)(H,35,36,38);7-13,18-19,22,24,32H,6,14-15,30-31H2,1-5H3,(H,35,37)(H,33,34,36)/t25-,27-,28+,29+;25-,27-;18-,19-,22+,24+/m110/s1.
What are the key properties of [(2R)-2-[[4-[5-[[(1S)-2-[(2S)-2-aminopropanoyl]oxy-1-(3-methylphenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-aminopropanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate?
[(2R)-2-[[4-[5-[[(1S)-2-[(2S)-2-aminopropanoyl]oxy-1-(3-methylphenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-aminopropanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate has a molecular weight of 1912.10 g/mol, XLogP of 10.71, 51 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[4-[5-[[(1S)-2-[(2S)-2-aminopropanoyl]oxy-1-(3-methylphenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-aminopropanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 158785712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).