1-[2-[3-[4-[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]prop-2-ynoylamino]ethyl]piperidine-4-carboxylic acid

C29H33N7O7 — CID 177260691

About 1-[2-[3-[4-[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]prop-2-ynoylamino]ethyl]piperidine-4-carboxylic acid

1-[2-[3-[4-[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]prop-2-ynoylamino]ethyl]piperidine-4-carboxylic acid (PubChem CID 177260691) has the molecular formula C29H33N7O7 and a molecular weight of 591.63 g/mol. Its IUPAC name is 1-[2-[3-[4-[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]prop-2-ynoylamino]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[3-[4-[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]prop-2-ynoylamino]ethyl]piperidine-4-carboxylic acid
• PubChem CID: 177260691
• Molecular Formula: C29H33N7O7
• Molecular Weight: 591.63 g/mol
• Exact Mass: 591.24
• IUPAC Name: 1-[2-[3-[4-[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]prop-2-ynoylamino]ethyl]piperidine-4-carboxylic acid
• SMILES: Cc1cn([C@H]2C[C@@H](n3cc(-c4ccc(C#CC(=O)NCCN5CCC(C(=O)O)CC5)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C29H33N7O7/c1-18-15-35(29(42)31-27(18)39)26-14-23(24(17-37)43-26)36-16-22(32-33-36)20-5-2-19(3-6-20)4-7-25(38)30-10-13-34-11-8-21(9-12-34)28(40)41/h2-3,5-6,15-16,21,23-24,26,37H,8-14,17H2,1H3,(H,30,38)(H,40,41)(H,31,39,42)/t23-,24-,26-/m1/s1
• InChIKey: MMHJXKSPYWJXLH-DGWZTRNLSA-N
• XLogP: -0.11
• TPSA: 184.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.63
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]prop-2-ynoylamino]ethyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[3-[4-[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]prop-2-ynoylamino]ethyl]piperidine-4-carboxylic acid (CID 177260691) is 1-[2-[3-[4-[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]prop-2-ynoylamino]ethyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[3-[4-[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]prop-2-ynoylamino]ethyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[3-[4-[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]prop-2-ynoylamino]ethyl]piperidine-4-carboxylic acid is Cc1cn([C@H]2C[C@@H](n3cc(-c4ccc(C#CC(=O)NCCN5CCC(C(=O)O)CC5)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[2-[3-[4-[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]prop-2-ynoylamino]ethyl]piperidine-4-carboxylic acid?

The InChIKey is MMHJXKSPYWJXLH-DGWZTRNLSA-N. The full InChI is InChI=1S/C29H33N7O7/c1-18-15-35(29(42)31-27(18)39)26-14-23(24(17-37)43-26)36-16-22(32-33-36)20-5-2-19(3-6-20)4-7-25(38)30-10-13-34-11-8-21(9-12-34)28(40)41/h2-3,5-6,15-16,21,23-24,26,37H,8-14,17H2,1H3,(H,30,38)(H,40,41)(H,31,39,42)/t23-,24-,26-/m1/s1.

What are the key properties of 1-[2-[3-[4-[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]prop-2-ynoylamino]ethyl]piperidine-4-carboxylic acid?

1-[2-[3-[4-[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]prop-2-ynoylamino]ethyl]piperidine-4-carboxylic acid has a molecular weight of 591.63 g/mol, XLogP of -0.11, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[4-[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]prop-2-ynoylamino]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 177260691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).