1-[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperidine-4-carboxylic acid

C32H43N7O5S — CID 177224434

About 1-[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperidine-4-carboxylic acid

1-[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperidine-4-carboxylic acid (PubChem CID 177224434) has the molecular formula C32H43N7O5S and a molecular weight of 637.81 g/mol. Its IUPAC name is 1-[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperidine-4-carboxylic acid
• PubChem CID: 177224434
• Molecular Formula: C32H43N7O5S
• Molecular Weight: 637.81 g/mol
• Exact Mass: 637.30
• IUPAC Name: 1-[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperidine-4-carboxylic acid
• SMILES: Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCN2CCC(C(=O)O)CC2)c2ccc(-c3scnc3C)cc2)C(C)C)nn1
• InChI: InChI=1S/C32H43N7O5S/c1-19(2)28(39-16-20(3)35-36-39)31(42)38-17-25(40)15-27(38)30(41)34-26(11-14-37-12-9-24(10-13-37)32(43)44)22-5-7-23(8-6-22)29-21(4)33-18-45-29/h5-8,16,18-19,24-28,40H,9-15,17H2,1-4H3,(H,34,41)(H,43,44)/t25-,26+,27+,28+/m1/s1
• InChIKey: FZWNGPHABUDWQB-UNFRKHOWSA-N
• XLogP: 3.22
• TPSA: 153.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.81
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperidine-4-carboxylic acid (CID 177224434) is 1-[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperidine-4-carboxylic acid is Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCN2CCC(C(=O)O)CC2)c2ccc(-c3scnc3C)cc2)C(C)C)nn1.

What is the InChIKey of 1-[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperidine-4-carboxylic acid?

The InChIKey is FZWNGPHABUDWQB-UNFRKHOWSA-N. The full InChI is InChI=1S/C32H43N7O5S/c1-19(2)28(39-16-20(3)35-36-39)31(42)38-17-25(40)15-27(38)30(41)34-26(11-14-37-12-9-24(10-13-37)32(43)44)22-5-7-23(8-6-22)29-21(4)33-18-45-29/h5-8,16,18-19,24-28,40H,9-15,17H2,1-4H3,(H,34,41)(H,43,44)/t25-,26+,27+,28+/m1/s1.

What are the key properties of 1-[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperidine-4-carboxylic acid?

1-[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperidine-4-carboxylic acid has a molecular weight of 637.81 g/mol, XLogP of 3.22, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 177224434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).