[(2S)-2-(acetamidomethyl)-4-[1-cyclopropyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C24H30F3N5O8S — CID 122615867

IUPAC[(2S)-2-(acetamidomethyl)-4-[1-cyclopropyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2cn(C3CC3)nc2OCCO)c2cc(N(C(=O)O)C(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C24H30F3N5O8S/c1-14(34)28-11-17-12-31(41(37,38)20-13-30(15-4-5-15)29-21(20)39-9-8-33)18-10-16(6-7-19(18)40-17)32(22(35)36)23(2,3)24(25,26)27/h6-7,10,13,15,17,33H,4-5,8-9,11-12H2,1-3H3,(H,28,34)(H,35,36)/t17-/m0/s1
InChIKeyBBAJMYWPISCTSI-KRWDZBQOSA-N
MW605.59 g/mol
LogP2.51
Rot. Bonds10

About [(2S)-2-(acetamidomethyl)-4-[1-cyclopropyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(2S)-2-(acetamidomethyl)-4-[1-cyclopropyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 122615867) has the molecular formula C24H30F3N5O8S and a molecular weight of 605.59 g/mol. Its IUPAC name is [(2S)-2-(acetamidomethyl)-4-[1-cyclopropyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

Compound Name[(2S)-2-(acetamidomethyl)-4-[1-cyclopropyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
PubChem CID122615867
Molecular FormulaC24H30F3N5O8S
Molecular Weight605.59 g/mol
Exact Mass605.18
IUPAC Name[(2S)-2-(acetamidomethyl)-4-[1-cyclopropyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2cn(C3CC3)nc2OCCO)c2cc(N(C(=O)O)C(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C24H30F3N5O8S/c1-14(34)28-11-17-12-31(41(37,38)20-13-30(15-4-5-15)29-21(20)39-9-8-33)18-10-16(6-7-19(18)40-17)32(22(35)36)23(2,3)24(25,26)27/h6-7,10,13,15,17,33H,4-5,8-9,11-12H2,1-3H3,(H,28,34)(H,35,36)/t17-/m0/s1
InChIKeyBBAJMYWPISCTSI-KRWDZBQOSA-N
XLogP2.51
TPSA163.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.59
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 122615909
[(2S)-2-(acetamidomethyl)-4-[2-(2-hydroxyethoxy)pyrazolo[1,5-a]pyridin-3-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 122616244
[(2S)-2-[(tert-butylcarbamoylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 139509760
[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 122614746
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(1-cyclopropyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123663397
[(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 154488888
[(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 122614912
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180830
[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-ethoxypyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616215
N-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
CID 154488773
tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180740
(2R)-2-cyclopropyl-3-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 122638105

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(acetamidomethyl)-4-[1-cyclopropyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The IUPAC name of [(2S)-2-(acetamidomethyl)-4-[1-cyclopropyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 122615867) is [(2S)-2-(acetamidomethyl)-4-[1-cyclopropyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.
What is the SMILES notation for [(2S)-2-(acetamidomethyl)-4-[1-cyclopropyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The canonical SMILES for [(2S)-2-(acetamidomethyl)-4-[1-cyclopropyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is CC(=O)NC[C@H]1CN(S(=O)(=O)c2cn(C3CC3)nc2OCCO)c2cc(N(C(=O)O)C(C)(C)C(F)(F)F)ccc2O1.
What is the InChIKey of [(2S)-2-(acetamidomethyl)-4-[1-cyclopropyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The InChIKey is BBAJMYWPISCTSI-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30F3N5O8S/c1-14(34)28-11-17-12-31(41(37,38)20-13-30(15-4-5-15)29-21(20)39-9-8-33)18-10-16(6-7-19(18)40-17)32(22(35)36)23(2,3)24(25,26)27/h6-7,10,13,15,17,33H,4-5,8-9,11-12H2,1-3H3,(H,28,34)(H,35,36)/t17-/m0/s1.
What are the key properties of [(2S)-2-(acetamidomethyl)-4-[1-cyclopropyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
[(2S)-2-(acetamidomethyl)-4-[1-cyclopropyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 605.59 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(acetamidomethyl)-4-[1-cyclopropyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 122615867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).