methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxy-3-pyridinyl)propan-2-yl]carbamate

C35H41ClFN5O6S — CID 126685252

IUPACmethyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxy-3-pyridinyl)propan-2-yl]carbamate
SMILESC#CC1CCCS(=O)(=O)NC(CCc2c(F)cccc2NC(=O)[C@@H](NC(=O)OC)[C@@H](c2ccc(Cl)cc2)c2ccc(OC(C)C)nc2)CN1
InChIInChI=1S/C35H41ClFN5O6S/c1-5-26-8-7-19-49(45,46)42-27(21-38-26)16-17-28-29(37)9-6-10-30(28)40-34(43)33(41-35(44)47-4)32(23-11-14-25(36)15-12-23)24-13-18-31(39-20-24)48-22(2)3/h1,6,9-15,18,20,22,26-27,32-33,38,42H,7-8,16-17,19,21H2,2-4H3,(H,40,43)(H,41,44)/t26?,27?,32-,33-/m0/s1
InChIKeyZKMMTSYLHSJAEI-KUUUDZPCSA-N
MW714.26 g/mol
LogP4.76
Rot. Bonds11

About methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxy-3-pyridinyl)propan-2-yl]carbamate

methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxy-3-pyridinyl)propan-2-yl]carbamate (PubChem CID 126685252) has the molecular formula C35H41ClFN5O6S and a molecular weight of 714.26 g/mol. Its IUPAC name is methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxy-3-pyridinyl)propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxy-3-pyridinyl)propan-2-yl]carbamate
PubChem CID126685252
Molecular FormulaC35H41ClFN5O6S
Molecular Weight714.26 g/mol
Exact Mass713.25
IUPAC Namemethyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxy-3-pyridinyl)propan-2-yl]carbamate
SMILESC#CC1CCCS(=O)(=O)NC(CCc2c(F)cccc2NC(=O)[C@@H](NC(=O)OC)[C@@H](c2ccc(Cl)cc2)c2ccc(OC(C)C)nc2)CN1
InChIInChI=1S/C35H41ClFN5O6S/c1-5-26-8-7-19-49(45,46)42-27(21-38-26)16-17-28-29(37)9-6-10-30(28)40-34(43)33(41-35(44)47-4)32(23-11-14-25(36)15-12-23)24-13-18-31(39-20-24)48-22(2)3/h1,6,9-15,18,20,22,26-27,32-33,38,42H,7-8,16-17,19,21H2,2-4H3,(H,40,43)(H,41,44)/t26?,27?,32-,33-/m0/s1
InChIKeyZKMMTSYLHSJAEI-KUUUDZPCSA-N
XLogP4.76
TPSA147.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.26
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxy-3-pyridinyl)propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxy-3-pyridinyl)propan-2-yl]carbamate?
The IUPAC name of methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxy-3-pyridinyl)propan-2-yl]carbamate (CID 126685252) is methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxy-3-pyridinyl)propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxy-3-pyridinyl)propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxy-3-pyridinyl)propan-2-yl]carbamate is C#CC1CCCS(=O)(=O)NC(CCc2c(F)cccc2NC(=O)[C@@H](NC(=O)OC)[C@@H](c2ccc(Cl)cc2)c2ccc(OC(C)C)nc2)CN1.
What is the InChIKey of methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxy-3-pyridinyl)propan-2-yl]carbamate?
The InChIKey is ZKMMTSYLHSJAEI-KUUUDZPCSA-N. The full InChI is InChI=1S/C35H41ClFN5O6S/c1-5-26-8-7-19-49(45,46)42-27(21-38-26)16-17-28-29(37)9-6-10-30(28)40-34(43)33(41-35(44)47-4)32(23-11-14-25(36)15-12-23)24-13-18-31(39-20-24)48-22(2)3/h1,6,9-15,18,20,22,26-27,32-33,38,42H,7-8,16-17,19,21H2,2-4H3,(H,40,43)(H,41,44)/t26?,27?,32-,33-/m0/s1.
What are the key properties of methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxy-3-pyridinyl)propan-2-yl]carbamate?
methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxy-3-pyridinyl)propan-2-yl]carbamate has a molecular weight of 714.26 g/mol, XLogP of 4.76, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxy-3-pyridinyl)propan-2-yl]carbamate is sourced from PubChem (CID 126685252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).