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

C40H52N6O4 — CID 118894818

IUPAC1-[(2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
SMILESCCCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5cnn(C(C)(C)C)c5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1
InChIInChI=1S/C40H52N6O4/c1-5-6-26-7-11-28(12-8-26)29-15-17-30(18-16-29)32-20-41-36(42-21-32)31-13-9-27(10-14-31)19-35(38(48)45-23-34(24-45)39(49)50)44-37(47)33-22-43-46(25-33)40(2,3)4/h9-10,13-14,17,20-22,25-26,28-29,34-35H,5-8,11-12,15-16,18-19,23-24H2,1-4H3,(H,44,47)(H,49,50)/t26?,28?,29?,35-/m0/s1
InChIKeyUXKFQPJKLJVACS-GTKROTOPSA-N
MW680.89 g/mol
LogP6.77
Rot. Bonds11

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

1-[(2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 118894818) has the molecular formula C40H52N6O4 and a molecular weight of 680.89 g/mol. Its IUPAC name is 1-[(2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
PubChem CID118894818
Molecular FormulaC40H52N6O4
Molecular Weight680.89 g/mol
Exact Mass680.41
IUPAC Name1-[(2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
SMILESCCCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5cnn(C(C)(C)C)c5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1
InChIInChI=1S/C40H52N6O4/c1-5-6-26-7-11-28(12-8-26)29-15-17-30(18-16-29)32-20-41-36(42-21-32)31-13-9-27(10-14-31)19-35(38(48)45-23-34(24-45)39(49)50)44-37(47)33-22-43-46(25-33)40(2,3)4/h9-10,13-14,17,20-22,25-26,28-29,34-35H,5-8,11-12,15-16,18-19,23-24H2,1-4H3,(H,44,47)(H,49,50)/t26?,28?,29?,35-/m0/s1
InChIKeyUXKFQPJKLJVACS-GTKROTOPSA-N
XLogP6.77
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.89
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 118894818) is 1-[(2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is CCCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5cnn(C(C)(C)C)c5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1.
What is the InChIKey of 1-[(2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
The InChIKey is UXKFQPJKLJVACS-GTKROTOPSA-N. The full InChI is InChI=1S/C40H52N6O4/c1-5-6-26-7-11-28(12-8-26)29-15-17-30(18-16-29)32-20-41-36(42-21-32)31-13-9-27(10-14-31)19-35(38(48)45-23-34(24-45)39(49)50)44-37(47)33-22-43-46(25-33)40(2,3)4/h9-10,13-14,17,20-22,25-26,28-29,34-35H,5-8,11-12,15-16,18-19,23-24H2,1-4H3,(H,44,47)(H,49,50)/t26?,28?,29?,35-/m0/s1.
What are the key properties of 1-[(2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
1-[(2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 680.89 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118894818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).