ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate

C34H39Cl2N4O7PS — CID 10327724

IUPACethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate
SMILESCCOC(=O)[C@H](C)OP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1
InChIInChI=1S/C34H39Cl2N4O7PS/c1-5-44-33(41)24(4)46-48(43,47-28-10-7-6-8-11-28)17-9-14-38-34(42)45-22-30-39-31(23(2)3)32(40(30)21-25-12-15-37-16-13-25)49-29-19-26(35)18-27(36)20-29/h6-8,10-13,15-16,18-20,23-24H,5,9,14,17,21-22H2,1-4H3,(H,38,42)/t24-,48?/m0/s1
InChIKeyCRQXGWLQIFMTAK-QXMUVGSWSA-N
MW749.65 g/mol
LogP8.76
Rot. Bonds17

About ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate

ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate (PubChem CID 10327724) has the molecular formula C34H39Cl2N4O7PS and a molecular weight of 749.65 g/mol. Its IUPAC name is ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate
PubChem CID10327724
Molecular FormulaC34H39Cl2N4O7PS
Molecular Weight749.65 g/mol
Exact Mass748.17
IUPAC Nameethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate
SMILESCCOC(=O)[C@H](C)OP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1
InChIInChI=1S/C34H39Cl2N4O7PS/c1-5-44-33(41)24(4)46-48(43,47-28-10-7-6-8-11-28)17-9-14-38-34(42)45-22-30-39-31(23(2)3)32(40(30)21-25-12-15-37-16-13-25)49-29-19-26(35)18-27(36)20-29/h6-8,10-13,15-16,18-20,23-24H,5,9,14,17,21-22H2,1-4H3,(H,38,42)/t24-,48?/m0/s1
InChIKeyCRQXGWLQIFMTAK-QXMUVGSWSA-N
XLogP8.76
TPSA130.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.65
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate?
The IUPAC name of ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate (CID 10327724) is ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate?
The canonical SMILES for ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate is CCOC(=O)[C@H](C)OP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate?
The InChIKey is CRQXGWLQIFMTAK-QXMUVGSWSA-N. The full InChI is InChI=1S/C34H39Cl2N4O7PS/c1-5-44-33(41)24(4)46-48(43,47-28-10-7-6-8-11-28)17-9-14-38-34(42)45-22-30-39-31(23(2)3)32(40(30)21-25-12-15-37-16-13-25)49-29-19-26(35)18-27(36)20-29/h6-8,10-13,15-16,18-20,23-24H,5,9,14,17,21-22H2,1-4H3,(H,38,42)/t24-,48?/m0/s1.
What are the key properties of ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate?
ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate has a molecular weight of 749.65 g/mol, XLogP of 8.76, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]oxypropanoate is sourced from PubChem (CID 10327724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).