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

C34H40Cl2N5O6PS — CID 10078771

IUPACethyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1
InChIInChI=1S/C34H40Cl2N5O6PS/c1-5-45-33(42)24(4)40-48(44,47-28-10-7-6-8-11-28)17-9-14-38-34(43)46-22-30-39-31(23(2)3)32(41(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,38,43)(H,40,44)/t24-,48?/m0/s1
InChIKeyQFZIHQNCIHOKDT-QXMUVGSWSA-N
MW748.67 g/mol
LogP8.34
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]amino]propanoate

ethyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 10078771) has the molecular formula C34H40Cl2N5O6PS and a molecular weight of 748.67 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]amino]propanoate.

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]amino]propanoate
PubChem CID10078771
Molecular FormulaC34H40Cl2N5O6PS
Molecular Weight748.67 g/mol
Exact Mass747.18
IUPAC Nameethyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1
InChIInChI=1S/C34H40Cl2N5O6PS/c1-5-45-33(42)24(4)40-48(44,47-28-10-7-6-8-11-28)17-9-14-38-34(43)46-22-30-39-31(23(2)3)32(41(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,38,43)(H,40,44)/t24-,48?/m0/s1
InChIKeyQFZIHQNCIHOKDT-QXMUVGSWSA-N
XLogP8.34
TPSA133.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.67
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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]amino]propanoate 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]amino]propanoate?
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]amino]propanoate (CID 10078771) is ethyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate.
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]amino]propanoate?
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]amino]propanoate is CCOC(=O)[C@H](C)NP(=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]amino]propanoate?
The InChIKey is QFZIHQNCIHOKDT-QXMUVGSWSA-N. The full InChI is InChI=1S/C34H40Cl2N5O6PS/c1-5-45-33(42)24(4)40-48(44,47-28-10-7-6-8-11-28)17-9-14-38-34(43)46-22-30-39-31(23(2)3)32(41(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,38,43)(H,40,44)/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]amino]propanoate?
ethyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 748.67 g/mol, XLogP of 8.34, 17 rotatable bonds, 2 hydrogen bond donors, and 10 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]amino]propanoate is sourced from PubChem (CID 10078771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).