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

C45H65FN6O5S — CID 146035889

IUPACmethyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-(4-piperidin-1-ylbutanoyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)CCCN5CCCCC5)C4)cc3)C2)CC1
InChIInChI=1S/C45H65FN6O5S/c1-57-44(54)47-42-12-6-11-41(42)45(33-50-23-8-24-50,36-9-5-10-37(46)27-36)35-18-25-49(26-19-35)28-34-29-51(30-34)38-14-16-39(17-15-38)58(55,56)40-31-52(32-40)43(53)13-7-22-48-20-3-2-4-21-48/h5,9-10,14-17,27,34-35,40-42H,2-4,6-8,11-13,18-26,28-33H2,1H3,(H,47,54)/t41-,42-,45-/m0/s1
InChIKeyGTVICCKPEJAQFU-WRQZLFHVSA-N
MW821.12 g/mol
LogP5.39
Rot. Bonds15

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

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-(4-piperidin-1-ylbutanoyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate (PubChem CID 146035889) has the molecular formula C45H65FN6O5S and a molecular weight of 821.12 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-(4-piperidin-1-ylbutanoyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-(4-piperidin-1-ylbutanoyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
PubChem CID146035889
Molecular FormulaC45H65FN6O5S
Molecular Weight821.12 g/mol
Exact Mass820.47
IUPAC Namemethyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-(4-piperidin-1-ylbutanoyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)CCCN5CCCCC5)C4)cc3)C2)CC1
InChIInChI=1S/C45H65FN6O5S/c1-57-44(54)47-42-12-6-11-41(42)45(33-50-23-8-24-50,36-9-5-10-37(46)27-36)35-18-25-49(26-19-35)28-34-29-51(30-34)38-14-16-39(17-15-38)58(55,56)40-31-52(32-40)43(53)13-7-22-48-20-3-2-4-21-48/h5,9-10,14-17,27,34-35,40-42H,2-4,6-8,11-13,18-26,28-33H2,1H3,(H,47,54)/t41-,42-,45-/m0/s1
InChIKeyGTVICCKPEJAQFU-WRQZLFHVSA-N
XLogP5.39
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.12
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-(4-piperidin-1-ylbutanoyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]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-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-(4-piperidin-1-ylbutanoyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-(4-piperidin-1-ylbutanoyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate (CID 146035889) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-(4-piperidin-1-ylbutanoyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-(4-piperidin-1-ylbutanoyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-(4-piperidin-1-ylbutanoyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)CCCN5CCCCC5)C4)cc3)C2)CC1.
What is the InChIKey of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-(4-piperidin-1-ylbutanoyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?
The InChIKey is GTVICCKPEJAQFU-WRQZLFHVSA-N. The full InChI is InChI=1S/C45H65FN6O5S/c1-57-44(54)47-42-12-6-11-41(42)45(33-50-23-8-24-50,36-9-5-10-37(46)27-36)35-18-25-49(26-19-35)28-34-29-51(30-34)38-14-16-39(17-15-38)58(55,56)40-31-52(32-40)43(53)13-7-22-48-20-3-2-4-21-48/h5,9-10,14-17,27,34-35,40-42H,2-4,6-8,11-13,18-26,28-33H2,1H3,(H,47,54)/t41-,42-,45-/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-(4-piperidin-1-ylbutanoyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-(4-piperidin-1-ylbutanoyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate has a molecular weight of 821.12 g/mol, XLogP of 5.39, 15 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-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-(4-piperidin-1-ylbutanoyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 146035889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).