phenyl N-[4-[4-[1-(hydroxy-methyl-oxo-pyridin-2-yl-λ6-sulfanyl)cyclopentyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate

C33H37N5O5S — CID 143742022

IUPACphenyl N-[4-[4-[1-(hydroxy-methyl-oxo-pyridin-2-yl-λ6-sulfanyl)cyclopentyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
SMILESC[C@H]1COCCN1c1cc(C2(S(C)(=O)(O)c3ccccn3)CCCC2)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1
InChIInChI=1S/C33H37N5O5S/c1-24-23-42-21-20-38(24)29-22-28(33(17-7-8-18-33)44(2,40,41)30-12-6-9-19-34-30)36-31(37-29)25-13-15-26(16-14-25)35-32(39)43-27-10-4-3-5-11-27/h3-6,9-16,19,22,24H,7-8,17-18,20-21,23H2,1-2H3,(H,35,39)(H,40,41)/t24-/m0/s1
InChIKeyHKYCRKIRYZSZRO-DEOSSOPVSA-N
MW615.76 g/mol
LogP6.13
Rot. Bonds7

About phenyl N-[4-[4-[1-(hydroxy-methyl-oxo-pyridin-2-yl-λ6-sulfanyl)cyclopentyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate

phenyl N-[4-[4-[1-(hydroxy-methyl-oxo-pyridin-2-yl-λ6-sulfanyl)cyclopentyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate (PubChem CID 143742022) has the molecular formula C33H37N5O5S and a molecular weight of 615.76 g/mol. Its IUPAC name is phenyl N-[4-[4-[1-(hydroxy-methyl-oxo-pyridin-2-yl-λ6-sulfanyl)cyclopentyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-[4-[1-(hydroxy-methyl-oxo-pyridin-2-yl-λ6-sulfanyl)cyclopentyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
PubChem CID143742022
Molecular FormulaC33H37N5O5S
Molecular Weight615.76 g/mol
Exact Mass615.25
IUPAC Namephenyl N-[4-[4-[1-(hydroxy-methyl-oxo-pyridin-2-yl-λ6-sulfanyl)cyclopentyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
SMILESC[C@H]1COCCN1c1cc(C2(S(C)(=O)(O)c3ccccn3)CCCC2)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1
InChIInChI=1S/C33H37N5O5S/c1-24-23-42-21-20-38(24)29-22-28(33(17-7-8-18-33)44(2,40,41)30-12-6-9-19-34-30)36-31(37-29)25-13-15-26(16-14-25)35-32(39)43-27-10-4-3-5-11-27/h3-6,9-16,19,22,24H,7-8,17-18,20-21,23H2,1-2H3,(H,35,39)(H,40,41)/t24-/m0/s1
InChIKeyHKYCRKIRYZSZRO-DEOSSOPVSA-N
XLogP6.13
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[4-[1-(hydroxy-methyl-oxo-pyridin-2-yl-λ6-sulfanyl)cyclopentyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate?
The IUPAC name of phenyl N-[4-[4-[1-(hydroxy-methyl-oxo-pyridin-2-yl-λ6-sulfanyl)cyclopentyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate (CID 143742022) is phenyl N-[4-[4-[1-(hydroxy-methyl-oxo-pyridin-2-yl-λ6-sulfanyl)cyclopentyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-[4-[1-(hydroxy-methyl-oxo-pyridin-2-yl-λ6-sulfanyl)cyclopentyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate?
The canonical SMILES for phenyl N-[4-[4-[1-(hydroxy-methyl-oxo-pyridin-2-yl-λ6-sulfanyl)cyclopentyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate is C[C@H]1COCCN1c1cc(C2(S(C)(=O)(O)c3ccccn3)CCCC2)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1.
What is the InChIKey of phenyl N-[4-[4-[1-(hydroxy-methyl-oxo-pyridin-2-yl-λ6-sulfanyl)cyclopentyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate?
The InChIKey is HKYCRKIRYZSZRO-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H37N5O5S/c1-24-23-42-21-20-38(24)29-22-28(33(17-7-8-18-33)44(2,40,41)30-12-6-9-19-34-30)36-31(37-29)25-13-15-26(16-14-25)35-32(39)43-27-10-4-3-5-11-27/h3-6,9-16,19,22,24H,7-8,17-18,20-21,23H2,1-2H3,(H,35,39)(H,40,41)/t24-/m0/s1.
What are the key properties of phenyl N-[4-[4-[1-(hydroxy-methyl-oxo-pyridin-2-yl-λ6-sulfanyl)cyclopentyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate?
phenyl N-[4-[4-[1-(hydroxy-methyl-oxo-pyridin-2-yl-λ6-sulfanyl)cyclopentyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate has a molecular weight of 615.76 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-[4-[1-(hydroxy-methyl-oxo-pyridin-2-yl-λ6-sulfanyl)cyclopentyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate is sourced from PubChem (CID 143742022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).