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

C41H52N6O4 — CID 118894820

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

1-[(2S)-2-[(2-tert-butylpyrimidine-5-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 118894820) has the molecular formula C41H52N6O4 and a molecular weight of 692.91 g/mol. Its IUPAC name is 1-[(2S)-2-[(2-tert-butylpyrimidine-5-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(2-tert-butylpyrimidine-5-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• PubChem CID: 118894820
• Molecular Formula: C41H52N6O4
• Molecular Weight: 692.91 g/mol
• Exact Mass: 692.41
• IUPAC Name: 1-[(2S)-2-[(2-tert-butylpyrimidine-5-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• SMILES: CCCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5cnc(C(C)(C)C)nc5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1
• InChI: InChI=1S/C41H52N6O4/c1-5-6-26-7-11-28(12-8-26)29-15-17-30(18-16-29)32-20-42-36(43-21-32)31-13-9-27(10-14-31)19-35(38(49)47-24-34(25-47)39(50)51)46-37(48)33-22-44-40(45-23-33)41(2,3)4/h9-10,13-14,17,20-23,26,28-29,34-35H,5-8,11-12,15-16,18-19,24-25H2,1-4H3,(H,46,48)(H,50,51)/t26?,28?,29?,35-/m0/s1
• InChIKey: ARAPYOOXFDVMJU-GTKROTOPSA-N
• XLogP: 6.91
• TPSA: 138.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.91
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2-tert-butylpyrimidine-5-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-[(2-tert-butylpyrimidine-5-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 118894820) is 1-[(2S)-2-[(2-tert-butylpyrimidine-5-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-[(2-tert-butylpyrimidine-5-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-[(2-tert-butylpyrimidine-5-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)c5cnc(C(C)(C)C)nc5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1.

What is the InChIKey of 1-[(2S)-2-[(2-tert-butylpyrimidine-5-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The InChIKey is ARAPYOOXFDVMJU-GTKROTOPSA-N. The full InChI is InChI=1S/C41H52N6O4/c1-5-6-26-7-11-28(12-8-26)29-15-17-30(18-16-29)32-20-42-36(43-21-32)31-13-9-27(10-14-31)19-35(38(49)47-24-34(25-47)39(50)51)46-37(48)33-22-44-40(45-23-33)41(2,3)4/h9-10,13-14,17,20-23,26,28-29,34-35H,5-8,11-12,15-16,18-19,24-25H2,1-4H3,(H,46,48)(H,50,51)/t26?,28?,29?,35-/m0/s1.

What are the key properties of 1-[(2S)-2-[(2-tert-butylpyrimidine-5-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

1-[(2S)-2-[(2-tert-butylpyrimidine-5-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 692.91 g/mol, XLogP of 6.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(2-tert-butylpyrimidine-5-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 118894820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).