1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid

C43H51F3N4O4 — CID 118894834

IUPAC1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid
SMILESCCCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C(F)(F)F)cc5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1
InChIInChI=1S/C43H51F3N4O4/c1-4-5-27-6-10-29(11-7-27)30-14-16-31(17-15-30)34-23-47-38(48-24-34)32-12-8-28(9-13-32)22-37(40(52)50-25-35(26-50)41(53)54)49-39(51)33-18-20-36(21-19-33)42(2,3)43(44,45)46/h8-9,12-13,16,18-21,23-24,27,29-30,35,37H,4-7,10-11,14-15,17,22,25-26H2,1-3H3,(H,49,51)(H,53,54)/t27?,29?,30?,37-/m0/s1
InChIKeyQABNAMRDWNXURR-LQGNXBCYSA-N
MW744.90 g/mol
LogP8.66
Rot. Bonds12

About 1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid

1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid (PubChem CID 118894834) has the molecular formula C43H51F3N4O4 and a molecular weight of 744.90 g/mol. Its IUPAC name is 1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid
PubChem CID118894834
Molecular FormulaC43H51F3N4O4
Molecular Weight744.90 g/mol
Exact Mass744.39
IUPAC Name1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid
SMILESCCCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C(F)(F)F)cc5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1
InChIInChI=1S/C43H51F3N4O4/c1-4-5-27-6-10-29(11-7-27)30-14-16-31(17-15-30)34-23-47-38(48-24-34)32-12-8-28(9-13-32)22-37(40(52)50-25-35(26-50)41(53)54)49-39(51)33-18-20-36(21-19-33)42(2,3)43(44,45)46/h8-9,12-13,16,18-21,23-24,27,29-30,35,37H,4-7,10-11,14-15,17,22,25-26H2,1-3H3,(H,49,51)(H,53,54)/t27?,29?,30?,37-/m0/s1
InChIKeyQABNAMRDWNXURR-LQGNXBCYSA-N
XLogP8.66
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.90
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid (CID 118894834) is 1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid is CCCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C(F)(F)F)cc5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1.
What is the InChIKey of 1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid?
The InChIKey is QABNAMRDWNXURR-LQGNXBCYSA-N. The full InChI is InChI=1S/C43H51F3N4O4/c1-4-5-27-6-10-29(11-7-27)30-14-16-31(17-15-30)34-23-47-38(48-24-34)32-12-8-28(9-13-32)22-37(40(52)50-25-35(26-50)41(53)54)49-39(51)33-18-20-36(21-19-33)42(2,3)43(44,45)46/h8-9,12-13,16,18-21,23-24,27,29-30,35,37H,4-7,10-11,14-15,17,22,25-26H2,1-3H3,(H,49,51)(H,53,54)/t27?,29?,30?,37-/m0/s1.
What are the key properties of 1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid?
1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 744.90 g/mol, XLogP of 8.66, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118894834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).