1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

C33H35F3N4O4S — CID 118894836

IUPAC1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(C4=CCC(C(F)(F)F)CC4)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1
InChIInChI=1S/C33H35F3N4O4S/c1-32(2,3)27-13-12-26(45-27)29(41)39-25(30(42)40-17-23(18-40)31(43)44)14-19-4-6-21(7-5-19)28-37-15-22(16-38-28)20-8-10-24(11-9-20)33(34,35)36/h4-8,12-13,15-16,23-25H,9-11,14,17-18H2,1-3H3,(H,39,41)(H,43,44)/t24?,25-/m0/s1
InChIKeyMZJXZKFJQQVCSH-BBMPLOMVSA-N
MW640.73 g/mol
LogP6.13
Rot. Bonds8

About 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 118894836) has the molecular formula C33H35F3N4O4S and a molecular weight of 640.73 g/mol. Its IUPAC name is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
PubChem CID118894836
Molecular FormulaC33H35F3N4O4S
Molecular Weight640.73 g/mol
Exact Mass640.23
IUPAC Name1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(C4=CCC(C(F)(F)F)CC4)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1
InChIInChI=1S/C33H35F3N4O4S/c1-32(2,3)27-13-12-26(45-27)29(41)39-25(30(42)40-17-23(18-40)31(43)44)14-19-4-6-21(7-5-19)28-37-15-22(16-38-28)20-8-10-24(11-9-20)33(34,35)36/h4-8,12-13,15-16,23-25H,9-11,14,17-18H2,1-3H3,(H,39,41)(H,43,44)/t24?,25-/m0/s1
InChIKeyMZJXZKFJQQVCSH-BBMPLOMVSA-N
XLogP6.13
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

CID 44527704
CID 44527704
CID 70096667
CID 70096667
CID 88145348
CID 88145348
CID 89633563
CID 89633563
CID 117748901
CID 117748901
CID 117749046
CID 117749046
CID 117749173
CID 117749173
CID 117749248
CID 117749248
CID 117749284
CID 117749284
CID 118894834
CID 118894834
CID 118894860
CID 118894860
CID 118894881
CID 118894881

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 118894836) is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(C4=CCC(C(F)(F)F)CC4)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1.
What is the InChIKey of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
The InChIKey is MZJXZKFJQQVCSH-BBMPLOMVSA-N. The full InChI is InChI=1S/C33H35F3N4O4S/c1-32(2,3)27-13-12-26(45-27)29(41)39-25(30(42)40-17-23(18-40)31(43)44)14-19-4-6-21(7-5-19)28-37-15-22(16-38-28)20-8-10-24(11-9-20)33(34,35)36/h4-8,12-13,15-16,23-25H,9-11,14,17-18H2,1-3H3,(H,39,41)(H,43,44)/t24?,25-/m0/s1.
What are the key properties of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 640.73 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118894836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).