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

C30H32ClN5O9-2 — CID 91899408

IUPAC4-[(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
SMILESCC[C@@H](COC(=O)CCC(=O)[O-])Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)CCC(=O)[O-])c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C30H34ClN5O9/c1-3-21(15-44-26(41)9-7-24(37)38)34-30-33-13-17(2)28(36-30)19-12-22(32-14-19)29(43)35-23(18-5-4-6-20(31)11-18)16-45-27(42)10-8-25(39)40/h4-6,11-14,21,23,32H,3,7-10,15-16H2,1-2H3,(H,35,43)(H,37,38)(H,39,40)(H,33,34,36)/p-2/t21-,23+/m0/s1
InChIKeyIDMUQRIKBGJNAV-JTHBVZDNSA-L
MW642.07 g/mol
LogP1.24
Rot. Bonds17

About 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

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 (PubChem CID 91899408) has the molecular formula C30H32ClN5O9-2 and a molecular weight of 642.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID91899408
Molecular FormulaC30H32ClN5O9-2
Molecular Weight642.07 g/mol
Exact Mass641.19
IUPAC Name4-[(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
SMILESCC[C@@H](COC(=O)CCC(=O)[O-])Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)CCC(=O)[O-])c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C30H34ClN5O9/c1-3-21(15-44-26(41)9-7-24(37)38)34-30-33-13-17(2)28(36-30)19-12-22(32-14-19)29(43)35-23(18-5-4-6-20(31)11-18)16-45-27(42)10-8-25(39)40/h4-6,11-14,21,23,32H,3,7-10,15-16H2,1-2H3,(H,35,43)(H,37,38)(H,39,40)(H,33,34,36)/p-2/t21-,23+/m0/s1
InChIKeyIDMUQRIKBGJNAV-JTHBVZDNSA-L
XLogP1.24
TPSA215.56 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.07
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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
[(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
[(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
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
methyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate
CID 69429380

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](COC(=O)CCC(=O)[O-])Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)CCC(=O)[O-])c3cccc(Cl)c3)c2)n1.
What is the InChIKey of 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?
The InChIKey is IDMUQRIKBGJNAV-JTHBVZDNSA-L. The full InChI is InChI=1S/C30H34ClN5O9/c1-3-21(15-44-26(41)9-7-24(37)38)34-30-33-13-17(2)28(36-30)19-12-22(32-14-19)29(43)35-23(18-5-4-6-20(31)11-18)16-45-27(42)10-8-25(39)40/h4-6,11-14,21,23,32H,3,7-10,15-16H2,1-2H3,(H,35,43)(H,37,38)(H,39,40)(H,33,34,36)/p-2/t21-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 642.07 g/mol, XLogP of 1.24, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91899408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).