1-cyclohexyloxycarbonyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-pyrimidin-3-yl)phenyl]propanoate

C30H33Cl2N3O7 — CID 10175443

IUPAC1-cyclohexyloxycarbonyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-pyrimidin-3-yl)phenyl]propanoate
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)[C@H](Cc1ccc(N2CC=CN(C)C2=O)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C30H33Cl2N3O7/c1-19(41-30(39)42-22-8-4-3-5-9-22)40-28(37)25(33-27(36)26-23(31)10-6-11-24(26)32)18-20-12-14-21(15-13-20)35-17-7-16-34(2)29(35)38/h6-7,10-16,19,22,25H,3-5,8-9,17-18H2,1-2H3,(H,33,36)/t19?,25-/m0/s1
InChIKeyFWPGMBFYEHSWMA-BIAFCPFJSA-N
MW618.51 g/mol
LogP6.10
Rot. Bonds9

About 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-pyrimidin-3-yl)phenyl]propanoate

1-cyclohexyloxycarbonyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-pyrimidin-3-yl)phenyl]propanoate (PubChem CID 10175443) has the molecular formula C30H33Cl2N3O7 and a molecular weight of 618.51 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-pyrimidin-3-yl)phenyl]propanoate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-pyrimidin-3-yl)phenyl]propanoate
PubChem CID10175443
Molecular FormulaC30H33Cl2N3O7
Molecular Weight618.51 g/mol
Exact Mass617.17
IUPAC Name1-cyclohexyloxycarbonyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-pyrimidin-3-yl)phenyl]propanoate
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)[C@H](Cc1ccc(N2CC=CN(C)C2=O)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C30H33Cl2N3O7/c1-19(41-30(39)42-22-8-4-3-5-9-22)40-28(37)25(33-27(36)26-23(31)10-6-11-24(26)32)18-20-12-14-21(15-13-20)35-17-7-16-34(2)29(35)38/h6-7,10-16,19,22,25H,3-5,8-9,17-18H2,1-2H3,(H,33,36)/t19?,25-/m0/s1
InChIKeyFWPGMBFYEHSWMA-BIAFCPFJSA-N
XLogP6.10
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.51
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-pyrimidin-3-yl)phenyl]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-pyrimidin-3-yl)phenyl]propanoate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-pyrimidin-3-yl)phenyl]propanoate (CID 10175443) is 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-pyrimidin-3-yl)phenyl]propanoate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-pyrimidin-3-yl)phenyl]propanoate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-pyrimidin-3-yl)phenyl]propanoate is CC(OC(=O)OC1CCCCC1)OC(=O)[C@H](Cc1ccc(N2CC=CN(C)C2=O)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-pyrimidin-3-yl)phenyl]propanoate?
The InChIKey is FWPGMBFYEHSWMA-BIAFCPFJSA-N. The full InChI is InChI=1S/C30H33Cl2N3O7/c1-19(41-30(39)42-22-8-4-3-5-9-22)40-28(37)25(33-27(36)26-23(31)10-6-11-24(26)32)18-20-12-14-21(15-13-20)35-17-7-16-34(2)29(35)38/h6-7,10-16,19,22,25H,3-5,8-9,17-18H2,1-2H3,(H,33,36)/t19?,25-/m0/s1.
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-pyrimidin-3-yl)phenyl]propanoate?
1-cyclohexyloxycarbonyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-pyrimidin-3-yl)phenyl]propanoate has a molecular weight of 618.51 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-pyrimidin-3-yl)phenyl]propanoate is sourced from PubChem (CID 10175443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).