methyl N-[(1S,2S)-2-[azetidin-1-yl-[1-[[3-fluoro-1-[2-fluoro-4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate

C40H47F3N6O5S — CID 139549518

IUPACmethyl N-[(1S,2S)-2-[azetidin-1-yl-[1-[[3-fluoro-1-[2-fluoro-4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
SMILESC=CC(=O)Nc1cncc(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC(C(c5cccc(F)c5)([C@H]5CCC[C@@H]5NC(=O)OC)N5CCC5)CC4)C3)c(F)c2)c1
InChIInChI=1S/C40H47F3N6O5S/c1-3-37(50)45-30-20-32(23-44-22-30)55(52,53)31-11-12-36(34(42)21-31)48-25-39(43,26-48)24-47-17-13-27(14-18-47)40(49-15-6-16-49,28-7-4-8-29(41)19-28)33-9-5-10-35(33)46-38(51)54-2/h3-4,7-8,11-12,19-23,27,33,35H,1,5-6,9-10,13-18,24-26H2,2H3,(H,45,50)(H,46,51)/t33-,35-,40?/m0/s1
InChIKeyLNDBVVQICZNGCW-XQMRPXAZSA-N
MW780.91 g/mol
LogP5.68
Rot. Bonds12

About methyl N-[(1S,2S)-2-[azetidin-1-yl-[1-[[3-fluoro-1-[2-fluoro-4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate

methyl N-[(1S,2S)-2-[azetidin-1-yl-[1-[[3-fluoro-1-[2-fluoro-4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate (PubChem CID 139549518) has the molecular formula C40H47F3N6O5S and a molecular weight of 780.91 g/mol. Its IUPAC name is methyl N-[(1S,2S)-2-[azetidin-1-yl-[1-[[3-fluoro-1-[2-fluoro-4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2S)-2-[azetidin-1-yl-[1-[[3-fluoro-1-[2-fluoro-4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
PubChem CID139549518
Molecular FormulaC40H47F3N6O5S
Molecular Weight780.91 g/mol
Exact Mass780.33
IUPAC Namemethyl N-[(1S,2S)-2-[azetidin-1-yl-[1-[[3-fluoro-1-[2-fluoro-4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
SMILESC=CC(=O)Nc1cncc(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC(C(c5cccc(F)c5)([C@H]5CCC[C@@H]5NC(=O)OC)N5CCC5)CC4)C3)c(F)c2)c1
InChIInChI=1S/C40H47F3N6O5S/c1-3-37(50)45-30-20-32(23-44-22-30)55(52,53)31-11-12-36(34(42)21-31)48-25-39(43,26-48)24-47-17-13-27(14-18-47)40(49-15-6-16-49,28-7-4-8-29(41)19-28)33-9-5-10-35(33)46-38(51)54-2/h3-4,7-8,11-12,19-23,27,33,35H,1,5-6,9-10,13-18,24-26H2,2H3,(H,45,50)(H,46,51)/t33-,35-,40?/m0/s1
InChIKeyLNDBVVQICZNGCW-XQMRPXAZSA-N
XLogP5.68
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.91
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[(1S,2S)-2-[azetidin-1-yl-[1-[[3-fluoro-1-[2-fluoro-4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S)-2-[azetidin-1-yl-[1-[[3-fluoro-1-[2-fluoro-4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2S)-2-[azetidin-1-yl-[1-[[3-fluoro-1-[2-fluoro-4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate (CID 139549518) is methyl N-[(1S,2S)-2-[azetidin-1-yl-[1-[[3-fluoro-1-[2-fluoro-4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2S)-2-[azetidin-1-yl-[1-[[3-fluoro-1-[2-fluoro-4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2S)-2-[azetidin-1-yl-[1-[[3-fluoro-1-[2-fluoro-4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate is C=CC(=O)Nc1cncc(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC(C(c5cccc(F)c5)([C@H]5CCC[C@@H]5NC(=O)OC)N5CCC5)CC4)C3)c(F)c2)c1.
What is the InChIKey of methyl N-[(1S,2S)-2-[azetidin-1-yl-[1-[[3-fluoro-1-[2-fluoro-4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The InChIKey is LNDBVVQICZNGCW-XQMRPXAZSA-N. The full InChI is InChI=1S/C40H47F3N6O5S/c1-3-37(50)45-30-20-32(23-44-22-30)55(52,53)31-11-12-36(34(42)21-31)48-25-39(43,26-48)24-47-17-13-27(14-18-47)40(49-15-6-16-49,28-7-4-8-29(41)19-28)33-9-5-10-35(33)46-38(51)54-2/h3-4,7-8,11-12,19-23,27,33,35H,1,5-6,9-10,13-18,24-26H2,2H3,(H,45,50)(H,46,51)/t33-,35-,40?/m0/s1.
What are the key properties of methyl N-[(1S,2S)-2-[azetidin-1-yl-[1-[[3-fluoro-1-[2-fluoro-4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
methyl N-[(1S,2S)-2-[azetidin-1-yl-[1-[[3-fluoro-1-[2-fluoro-4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate has a molecular weight of 780.91 g/mol, XLogP of 5.68, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2S)-2-[azetidin-1-yl-[1-[[3-fluoro-1-[2-fluoro-4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate is sourced from PubChem (CID 139549518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).