methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[3-[[5,6-dimethyl-4-(3-methylsulfinylpropyl)hept-6-en-2-ynyl]amino]butyl]-3-fluoroanilino]-3-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamate

C40H47ClF4N4O4S — CID 126685318

IUPACmethyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[3-[[5,6-dimethyl-4-(3-methylsulfinylpropyl)hept-6-en-2-ynyl]amino]butyl]-3-fluoroanilino]-3-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamate
SMILESC=C(C)C(C)C(C#CCNC(C)CCc1c(F)cccc1NC(=O)[C@@H](NC(=O)OC)[C@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)nc1)CCCS(C)=O
InChIInChI=1S/C40H47ClF4N4O4S/c1-25(2)27(4)28(11-9-23-54(6)52)10-8-22-46-26(3)14-20-32-33(42)12-7-13-34(32)48-38(50)37(49-39(51)53-5)36(29-15-18-31(41)19-16-29)30-17-21-35(47-24-30)40(43,44)45/h7,12-13,15-19,21,24,26-28,36-37,46H,1,9,11,14,20,22-23H2,2-6H3,(H,48,50)(H,49,51)/t26?,27?,28?,36-,37+,54?/m1/s1
InChIKeyQELGKRGHJKFKJU-MHKRLBAZSA-N
MW791.35 g/mol
LogP8.29
Rot. Bonds17

About methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[3-[[5,6-dimethyl-4-(3-methylsulfinylpropyl)hept-6-en-2-ynyl]amino]butyl]-3-fluoroanilino]-3-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamate

methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[3-[[5,6-dimethyl-4-(3-methylsulfinylpropyl)hept-6-en-2-ynyl]amino]butyl]-3-fluoroanilino]-3-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamate (PubChem CID 126685318) has the molecular formula C40H47ClF4N4O4S and a molecular weight of 791.35 g/mol. Its IUPAC name is methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[3-[[5,6-dimethyl-4-(3-methylsulfinylpropyl)hept-6-en-2-ynyl]amino]butyl]-3-fluoroanilino]-3-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[3-[[5,6-dimethyl-4-(3-methylsulfinylpropyl)hept-6-en-2-ynyl]amino]butyl]-3-fluoroanilino]-3-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamate
PubChem CID126685318
Molecular FormulaC40H47ClF4N4O4S
Molecular Weight791.35 g/mol
Exact Mass790.29
IUPAC Namemethyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[3-[[5,6-dimethyl-4-(3-methylsulfinylpropyl)hept-6-en-2-ynyl]amino]butyl]-3-fluoroanilino]-3-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamate
SMILESC=C(C)C(C)C(C#CCNC(C)CCc1c(F)cccc1NC(=O)[C@@H](NC(=O)OC)[C@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)nc1)CCCS(C)=O
InChIInChI=1S/C40H47ClF4N4O4S/c1-25(2)27(4)28(11-9-23-54(6)52)10-8-22-46-26(3)14-20-32-33(42)12-7-13-34(32)48-38(50)37(49-39(51)53-5)36(29-15-18-31(41)19-16-29)30-17-21-35(47-24-30)40(43,44)45/h7,12-13,15-19,21,24,26-28,36-37,46H,1,9,11,14,20,22-23H2,2-6H3,(H,48,50)(H,49,51)/t26?,27?,28?,36-,37+,54?/m1/s1
InChIKeyQELGKRGHJKFKJU-MHKRLBAZSA-N
XLogP8.29
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.35
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[3-[[5,6-dimethyl-4-(3-methylsulfinylpropyl)hept-6-en-2-ynyl]amino]butyl]-3-fluoroanilino]-3-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamate with MolForge

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Related Compounds

3-[5-[2-[2-[[3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-(methoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]ethyl]-6-ethyl-1,4-diazepan-2-yl]propane-1-sulfinate
CID 123794176
methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate
CID 123684551
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
methyl N-[1-(4-chlorophenyl)-3-[3-fluoro-2-[2-(7-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]anilino]-3-oxo-1-(2-propan-2-yloxy-4-pyridinyl)propan-2-yl]carbamate
CID 123414150
[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]propan-2-yl]carbamic acid
CID 126664645
methyl N-[(2S)-1-[2-[3-(4-aminohex-5-ynylsulfonylamino)butyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]carbamate
CID 126685227
methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(2-fluoro-4-pyridinyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate
CID 86578369
[1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]propan-2-yl]carbamic acid
CID 138541302
methyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 154927751
methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamate
CID 126681107
methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-1-(5-chloro-3-pyridinyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate
CID 126685461
3-[5-[2-[2-[[(2S,3R)-3-(4-chloro-3-fluorophenyl)-2-(methoxycarbonylamino)-5-(oxan-4-yl)pentanoyl]amino]-6-fluorophenyl]ethyl]-1-methylpiperazin-2-yl]propane-1-sulfinate
CID 138546958

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[3-[[5,6-dimethyl-4-(3-methylsulfinylpropyl)hept-6-en-2-ynyl]amino]butyl]-3-fluoroanilino]-3-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[3-[[5,6-dimethyl-4-(3-methylsulfinylpropyl)hept-6-en-2-ynyl]amino]butyl]-3-fluoroanilino]-3-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamate (CID 126685318) is methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[3-[[5,6-dimethyl-4-(3-methylsulfinylpropyl)hept-6-en-2-ynyl]amino]butyl]-3-fluoroanilino]-3-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[3-[[5,6-dimethyl-4-(3-methylsulfinylpropyl)hept-6-en-2-ynyl]amino]butyl]-3-fluoroanilino]-3-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[3-[[5,6-dimethyl-4-(3-methylsulfinylpropyl)hept-6-en-2-ynyl]amino]butyl]-3-fluoroanilino]-3-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamate is C=C(C)C(C)C(C#CCNC(C)CCc1c(F)cccc1NC(=O)[C@@H](NC(=O)OC)[C@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)nc1)CCCS(C)=O.
What is the InChIKey of methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[3-[[5,6-dimethyl-4-(3-methylsulfinylpropyl)hept-6-en-2-ynyl]amino]butyl]-3-fluoroanilino]-3-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamate?
The InChIKey is QELGKRGHJKFKJU-MHKRLBAZSA-N. The full InChI is InChI=1S/C40H47ClF4N4O4S/c1-25(2)27(4)28(11-9-23-54(6)52)10-8-22-46-26(3)14-20-32-33(42)12-7-13-34(32)48-38(50)37(49-39(51)53-5)36(29-15-18-31(41)19-16-29)30-17-21-35(47-24-30)40(43,44)45/h7,12-13,15-19,21,24,26-28,36-37,46H,1,9,11,14,20,22-23H2,2-6H3,(H,48,50)(H,49,51)/t26?,27?,28?,36-,37+,54?/m1/s1.
What are the key properties of methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[3-[[5,6-dimethyl-4-(3-methylsulfinylpropyl)hept-6-en-2-ynyl]amino]butyl]-3-fluoroanilino]-3-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamate?
methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[3-[[5,6-dimethyl-4-(3-methylsulfinylpropyl)hept-6-en-2-ynyl]amino]butyl]-3-fluoroanilino]-3-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamate has a molecular weight of 791.35 g/mol, XLogP of 8.29, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[3-[[5,6-dimethyl-4-(3-methylsulfinylpropyl)hept-6-en-2-ynyl]amino]butyl]-3-fluoroanilino]-3-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 126685318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).