methyl N-[(1S,2R)-2-[(1S)-2-amino-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

C33H45FN4O4S — CID 146511531

IUPACmethyl N-[(1S,2R)-2-[(1S)-2-amino-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](CN)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
InChIInChI=1S/C33H45FN4O4S/c1-42-32(39)36-31-7-3-6-30(31)33(22-35,25-4-2-5-26(34)18-25)24-14-16-37(17-15-24)19-23-20-38(21-23)27-8-10-28(11-9-27)43(40,41)29-12-13-29/h2,4-5,8-11,18,23-24,29-31H,3,6-7,12-17,19-22,35H2,1H3,(H,36,39)/t30-,31-,33-/m0/s1
InChIKeyKUFACZGHKUZTGV-PHDGFQFKSA-N
MW612.81 g/mol
LogP4.33
Rot. Bonds10

About methyl N-[(1S,2R)-2-[(1S)-2-amino-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(1S)-2-amino-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 146511531) has the molecular formula C33H45FN4O4S and a molecular weight of 612.81 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-amino-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-[(1S)-2-amino-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
PubChem CID146511531
Molecular FormulaC33H45FN4O4S
Molecular Weight612.81 g/mol
Exact Mass612.31
IUPAC Namemethyl N-[(1S,2R)-2-[(1S)-2-amino-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](CN)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
InChIInChI=1S/C33H45FN4O4S/c1-42-32(39)36-31-7-3-6-30(31)33(22-35,25-4-2-5-26(34)18-25)24-14-16-37(17-15-24)19-23-20-38(21-23)27-8-10-28(11-9-27)43(40,41)29-12-13-29/h2,4-5,8-11,18,23-24,29-31H,3,6-7,12-17,19-22,35H2,1H3,(H,36,39)/t30-,31-,33-/m0/s1
InChIKeyKUFACZGHKUZTGV-PHDGFQFKSA-N
XLogP4.33
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.81
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[(1S,2R)-2-[(1S)-2-amino-1-[1-[[1-(4-cyclopropylsulfonylphenyl)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-amino-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-amino-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 146511531) is methyl N-[(1S,2R)-2-[(1S)-2-amino-1-[1-[[1-(4-cyclopropylsulfonylphenyl)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-amino-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-2-amino-1-[1-[[1-(4-cyclopropylsulfonylphenyl)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)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1.
What is the InChIKey of methyl N-[(1S,2R)-2-[(1S)-2-amino-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
The InChIKey is KUFACZGHKUZTGV-PHDGFQFKSA-N. The full InChI is InChI=1S/C33H45FN4O4S/c1-42-32(39)36-31-7-3-6-30(31)33(22-35,25-4-2-5-26(34)18-25)24-14-16-37(17-15-24)19-23-20-38(21-23)27-8-10-28(11-9-27)43(40,41)29-12-13-29/h2,4-5,8-11,18,23-24,29-31H,3,6-7,12-17,19-22,35H2,1H3,(H,36,39)/t30-,31-,33-/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-[(1S)-2-amino-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
methyl N-[(1S,2R)-2-[(1S)-2-amino-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 612.81 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R)-2-[(1S)-2-amino-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 146511531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).