[(2S)-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

C34H48ClN7O5 — CID 91899413

IUPAC[(2S)-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)[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
InChIInChI=1S/C34H48ClN7O5/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/h10-16,19-20,25,27-29,36-38H,9,17-18H2,1-8H3,(H,41,43)(H,39,40,42)/t25-,27+,28-,29-/m0/s1
InChIKeyKIRRQJQTNDYTKP-JKWLULBVSA-N
MW670.26 g/mol
LogP4.67
Rot. Bonds17

About [(2S)-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

[(2S)-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 91899413) has the molecular formula C34H48ClN7O5 and a molecular weight of 670.26 g/mol. Its IUPAC name is [(2S)-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[(2S)-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 CID91899413
Molecular FormulaC34H48ClN7O5
Molecular Weight670.26 g/mol
Exact Mass669.34
IUPAC Name[(2S)-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)[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
InChIInChI=1S/C34H48ClN7O5/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/h10-16,19-20,25,27-29,36-38H,9,17-18H2,1-8H3,(H,41,43)(H,39,40,42)/t25-,27+,28-,29-/m0/s1
InChIKeyKIRRQJQTNDYTKP-JKWLULBVSA-N
XLogP4.67
TPSA159.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.26
LogP ≤ 54.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2S)-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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Related Compounds

[(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate
CID 68852948
[(2R)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] acetate
CID 11613409
4-[(2S)-2-[[4-[5-[[(1S)-2-(3-carboxylatopropanoyloxy)-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-oxobutanoate
CID 91899408
[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate
CID 91899422
[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] diethyl phosphate
CID 58612117
[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] diethyl phosphate
CID 91899400
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 75034278
[(2S)-2-[[(2E,4E)-5-amino-4-[2-(6-hydroxyhexan-3-ylamino)-5-methylpyrimidin-4-yl]penta-2,4-dienoyl]amino]-2-(3-chlorophenyl)ethyl] 3-methyl-2-(methylamino)butanoate
CID 143141159
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 155562528
4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 70701786
N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane
CID 178057018
4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899294

Frequently Asked Questions

What is the IUPAC name of [(2S)-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 [(2S)-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 91899413) is [(2S)-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 [(2S)-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 [(2S)-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)[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.
What is the InChIKey of [(2S)-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 KIRRQJQTNDYTKP-JKWLULBVSA-N. The full InChI is InChI=1S/C34H48ClN7O5/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/h10-16,19-20,25,27-29,36-38H,9,17-18H2,1-8H3,(H,41,43)(H,39,40,42)/t25-,27+,28-,29-/m0/s1.
What are the key properties of [(2S)-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?
[(2S)-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 670.26 g/mol, XLogP of 4.67, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-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 91899413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).