[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid

C22H29F6N3O6 — CID 137499213

IUPAC[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid
SMILESCC(CCC(CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C)NC(=O)O)NC(=O)O
InChIInChI=1S/C22H29F6N3O6/c1-12(29-17(32)33)5-6-16(30-18(34)35)11-31(19(36)37-20(2,3)4)10-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h7-9,12,16,29-30H,5-6,10-11H2,1-4H3,(H,32,33)(H,34,35)
InChIKeyVXGZRQZTHNWPHH-UHFFFAOYSA-N
MW545.48 g/mol
LogP5.53
Rot. Bonds9

About [1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid

[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid (PubChem CID 137499213) has the molecular formula C22H29F6N3O6 and a molecular weight of 545.48 g/mol. Its IUPAC name is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid
PubChem CID137499213
Molecular FormulaC22H29F6N3O6
Molecular Weight545.48 g/mol
Exact Mass545.20
IUPAC Name[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid
SMILESCC(CCC(CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C)NC(=O)O)NC(=O)O
InChIInChI=1S/C22H29F6N3O6/c1-12(29-17(32)33)5-6-16(30-18(34)35)11-31(19(36)37-20(2,3)4)10-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h7-9,12,16,29-30H,5-6,10-11H2,1-4H3,(H,32,33)(H,34,35)
InChIKeyVXGZRQZTHNWPHH-UHFFFAOYSA-N
XLogP5.53
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.48
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 68826545
(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 87656605
3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid
CID 59439411
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 68823723
tert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate
CID 58531470
[1-[(4-bromo-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
CID 68992270
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate
CID 67186842
tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynyl-7,8-dihydroquinolin-3-yl)methyl]carbamate
CID 130282196
[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide
CID 144685183
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
tert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate
CID 70963514

Frequently Asked Questions

What is the IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid?
The IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid (CID 137499213) is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid?
The canonical SMILES for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid is CC(CCC(CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C)NC(=O)O)NC(=O)O.
What is the InChIKey of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid?
The InChIKey is VXGZRQZTHNWPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F6N3O6/c1-12(29-17(32)33)5-6-16(30-18(34)35)11-31(19(36)37-20(2,3)4)10-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h7-9,12,16,29-30H,5-6,10-11H2,1-4H3,(H,32,33)(H,34,35).
What are the key properties of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid?
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid has a molecular weight of 545.48 g/mol, XLogP of 5.53, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid is sourced from PubChem (CID 137499213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).