[1-[3-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]thiomorpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate

C26H38ClN3O6S — CID 123823598

IUPAC[1-[3-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]thiomorpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate
SMILESCC(=O)OC(C(=O)N1CCSCC1C(=O)NCc1cc(Cl)ccc1CNC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H38ClN3O6S/c1-16(31)35-21(25(2,3)4)23(33)30-10-11-37-15-20(30)22(32)28-14-18-12-19(27)9-8-17(18)13-29-24(34)36-26(5,6)7/h8-9,12,20-21H,10-11,13-15H2,1-7H3,(H,28,32)(H,29,34)
InChIKeyBMUYVDNHCSRMOU-UHFFFAOYSA-N
MW556.13 g/mol
LogP3.90
Rot. Bonds7

About [1-[3-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]thiomorpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate

[1-[3-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]thiomorpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate (PubChem CID 123823598) has the molecular formula C26H38ClN3O6S and a molecular weight of 556.13 g/mol. Its IUPAC name is [1-[3-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]thiomorpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[1-[3-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]thiomorpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate
PubChem CID123823598
Molecular FormulaC26H38ClN3O6S
Molecular Weight556.13 g/mol
Exact Mass555.22
IUPAC Name[1-[3-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]thiomorpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate
SMILESCC(=O)OC(C(=O)N1CCSCC1C(=O)NCc1cc(Cl)ccc1CNC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H38ClN3O6S/c1-16(31)35-21(25(2,3)4)23(33)30-10-11-37-15-20(30)22(32)28-14-18-12-19(27)9-8-17(18)13-29-24(34)36-26(5,6)7/h8-9,12,20-21H,10-11,13-15H2,1-7H3,(H,28,32)(H,29,34)
InChIKeyBMUYVDNHCSRMOU-UHFFFAOYSA-N
XLogP3.90
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.13
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[3-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]thiomorpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate with MolForge

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Related Compounds

2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid
CID 118482736
[4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 59463172
tert-butyl N-[[4-chloro-2-[[[(2S)-1-[1-(hydroxymethyl)-4-pyridin-3-ylpyrrole-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 118491012
tert-butyl N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]carbamate
CID 102538086
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 7146376
tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate
CID 70072034
2-[4-chloro-2-[[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetic acid
CID 23543220
tert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 11342200
(3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-1,1-dioxo-1,4-thiazinane-3-carboxamide
CID 71748113
tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 70098255
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]thiomorpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate?
The IUPAC name of [1-[3-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]thiomorpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate (CID 123823598) is [1-[3-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]thiomorpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate.
What is the SMILES notation for [1-[3-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]thiomorpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate?
The canonical SMILES for [1-[3-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]thiomorpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate is CC(=O)OC(C(=O)N1CCSCC1C(=O)NCc1cc(Cl)ccc1CNC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of [1-[3-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]thiomorpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate?
The InChIKey is BMUYVDNHCSRMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClN3O6S/c1-16(31)35-21(25(2,3)4)23(33)30-10-11-37-15-20(30)22(32)28-14-18-12-19(27)9-8-17(18)13-29-24(34)36-26(5,6)7/h8-9,12,20-21H,10-11,13-15H2,1-7H3,(H,28,32)(H,29,34).
What are the key properties of [1-[3-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]thiomorpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate?
[1-[3-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]thiomorpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate has a molecular weight of 556.13 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]thiomorpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate is sourced from PubChem (CID 123823598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).