(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid

C27H30ClF3N4O3 — CID 154628026

IUPAC(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid
SMILESNc1nc(O[C@H](c2ccc(Cl)cc2C2=CCCCC2)C(F)(F)F)cc(C2=CCC(C[C@H](N)C(=O)O)CC2)n1
InChIInChI=1S/C27H30ClF3N4O3/c28-18-10-11-19(20(13-18)16-4-2-1-3-5-16)24(27(29,30)31)38-23-14-22(34-26(33)35-23)17-8-6-15(7-9-17)12-21(32)25(36)37/h4,8,10-11,13-15,21,24H,1-3,5-7,9,12,32H2,(H,36,37)(H2,33,34,35)/t15?,21-,24+/m0/s1
InChIKeyDVVMSZLROUONDN-HYFLBHABSA-N
MW551.01 g/mol
LogP6.34
Rot. Bonds8

About (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid

(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid (PubChem CID 154628026) has the molecular formula C27H30ClF3N4O3 and a molecular weight of 551.01 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid
PubChem CID154628026
Molecular FormulaC27H30ClF3N4O3
Molecular Weight551.01 g/mol
Exact Mass550.20
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid
SMILESNc1nc(O[C@H](c2ccc(Cl)cc2C2=CCCCC2)C(F)(F)F)cc(C2=CCC(C[C@H](N)C(=O)O)CC2)n1
InChIInChI=1S/C27H30ClF3N4O3/c28-18-10-11-19(20(13-18)16-4-2-1-3-5-16)24(27(29,30)31)38-23-14-22(34-26(33)35-23)17-8-6-15(7-9-17)12-21(32)25(36)37/h4,8,10-11,13-15,21,24H,1-3,5-7,9,12,32H2,(H,36,37)(H2,33,34,35)/t15?,21-,24+/m0/s1
InChIKeyDVVMSZLROUONDN-HYFLBHABSA-N
XLogP6.34
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.01
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid with MolForge

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Related Compounds

CID 23633604
CID 23633604
CID 117947705
CID 117947705
CID 44560455
CID 44560455
CID 23633257
CID 23633257
CID 117951704
CID 117951704
CID 117951765
CID 117951765
CID 117951922
CID 117951922
CID 117952041
CID 117952041
CID 117952310
CID 117952310
CID 117952603
CID 117952603
CID 117952644
CID 117952644
CID 117952772
CID 117952772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid (CID 154628026) is (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid is Nc1nc(O[C@H](c2ccc(Cl)cc2C2=CCCCC2)C(F)(F)F)cc(C2=CCC(C[C@H](N)C(=O)O)CC2)n1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid?
The InChIKey is DVVMSZLROUONDN-HYFLBHABSA-N. The full InChI is InChI=1S/C27H30ClF3N4O3/c28-18-10-11-19(20(13-18)16-4-2-1-3-5-16)24(27(29,30)31)38-23-14-22(34-26(33)35-23)17-8-6-15(7-9-17)12-21(32)25(36)37/h4,8,10-11,13-15,21,24H,1-3,5-7,9,12,32H2,(H,36,37)(H2,33,34,35)/t15?,21-,24+/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid?
(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid has a molecular weight of 551.01 g/mol, XLogP of 6.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid is sourced from PubChem (CID 154628026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).