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

C39H45N5O4S — CID 121406923

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

1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-(4-propylphenyl)pyrrolidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 121406923) has the molecular formula C39H45N5O4S and a molecular weight of 679.89 g/mol. Its IUPAC name is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-(4-propylphenyl)pyrrolidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-(4-propylphenyl)pyrrolidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• PubChem CID: 121406923
• Molecular Formula: C39H45N5O4S
• Molecular Weight: 679.89 g/mol
• Exact Mass: 679.32
• IUPAC Name: 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-(4-propylphenyl)pyrrolidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• SMILES: CCCc1ccc(C2CCN(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)C2)cc1
• InChI: InChI=1S/C39H45N5O4S/c1-5-6-25-7-11-27(12-8-25)29-17-18-43(22-29)31-20-40-35(41-21-31)28-13-9-26(10-14-28)19-32(37(46)44-23-30(24-44)38(47)48)42-36(45)33-15-16-34(49-33)39(2,3)4/h7-16,20-21,29-30,32H,5-6,17-19,22-24H2,1-4H3,(H,42,45)(H,47,48)/t29?,32-/m0/s1
• InChIKey: HKVBYKBKSIFHRX-VQSVVBPOSA-N
• XLogP: 6.33
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.89
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-(4-propylphenyl)pyrrolidin-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-[3-(4-propylphenyl)pyrrolidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 121406923) is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-(4-propylphenyl)pyrrolidin-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-[3-(4-propylphenyl)pyrrolidin-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-[3-(4-propylphenyl)pyrrolidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is CCCc1ccc(C2CCN(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)C2)cc1.

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

The InChIKey is HKVBYKBKSIFHRX-VQSVVBPOSA-N. The full InChI is InChI=1S/C39H45N5O4S/c1-5-6-25-7-11-27(12-8-25)29-17-18-43(22-29)31-20-40-35(41-21-31)28-13-9-26(10-14-28)19-32(37(46)44-23-30(24-44)38(47)48)42-36(45)33-15-16-34(49-33)39(2,3)4/h7-16,20-21,29-30,32H,5-6,17-19,22-24H2,1-4H3,(H,42,45)(H,47,48)/t29?,32-/m0/s1.

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

1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-(4-propylphenyl)pyrrolidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 679.89 g/mol, XLogP of 6.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-(4-propylphenyl)pyrrolidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 121406923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).