methyl N-[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

C41H59FN6O5S — CID 155523910

IUPACmethyl N-[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](CN(C)C)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN(C)C)C4)cc3)C2)CC1
InChIInChI=1S/C41H59FN6O5S/c1-44(2)20-8-13-39(49)48-27-36(28-48)54(51,52)35-16-14-34(15-17-35)47-25-30(26-47)24-46-21-18-31(19-22-46)41(29-45(3)4,32-9-6-10-33(42)23-32)37-11-7-12-38(37)43-40(50)53-5/h6,8-10,13-17,23,30-31,36-38H,7,11-12,18-22,24-29H2,1-5H3,(H,43,50)/b13-8+/t37-,38-,41-/m0/s1
InChIKeyHYSJABPGNTVFHP-CEDHWSPUSA-N
MW767.03 g/mol
LogP4.10
Rot. Bonds14

About methyl N-[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 155523910) has the molecular formula C41H59FN6O5S and a molecular weight of 767.03 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
PubChem CID155523910
Molecular FormulaC41H59FN6O5S
Molecular Weight767.03 g/mol
Exact Mass766.43
IUPAC Namemethyl N-[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](CN(C)C)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN(C)C)C4)cc3)C2)CC1
InChIInChI=1S/C41H59FN6O5S/c1-44(2)20-8-13-39(49)48-27-36(28-48)54(51,52)35-16-14-34(15-17-35)47-25-30(26-47)24-46-21-18-31(19-22-46)41(29-45(3)4,32-9-6-10-33(42)23-32)37-11-7-12-38(37)43-40(50)53-5/h6,8-10,13-17,23,30-31,36-38H,7,11-12,18-22,24-29H2,1-5H3,(H,43,50)/b13-8+/t37-,38-,41-/m0/s1
InChIKeyHYSJABPGNTVFHP-CEDHWSPUSA-N
XLogP4.10
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.03
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 155523910) is methyl N-[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](CN(C)C)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN(C)C)C4)cc3)C2)CC1.
What is the InChIKey of methyl N-[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
The InChIKey is HYSJABPGNTVFHP-CEDHWSPUSA-N. The full InChI is InChI=1S/C41H59FN6O5S/c1-44(2)20-8-13-39(49)48-27-36(28-48)54(51,52)35-16-14-34(15-17-35)47-25-30(26-47)24-46-21-18-31(19-22-46)41(29-45(3)4,32-9-6-10-33(42)23-32)37-11-7-12-38(37)43-40(50)53-5/h6,8-10,13-17,23,30-31,36-38H,7,11-12,18-22,24-29H2,1-5H3,(H,43,50)/b13-8+/t37-,38-,41-/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
methyl N-[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 767.03 g/mol, XLogP of 4.10, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 155523910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).