[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate

C25H31N7O5 — CID 58783579

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 58783579) has the molecular formula C25H31N7O5 and a molecular weight of 509.57 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate
• PubChem CID: 58783579
• Molecular Formula: C25H31N7O5
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.24
• IUPAC Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate
• SMILES: CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)N[C@H]3CCNC3=O)n12
• InChI: InChI=1S/C25H31N7O5/c1-25(2,26)23(34)28-19(15-36-13-16-7-4-3-5-8-16)21-31-30-20-10-6-9-17(32(20)21)14-37-24(35)29-18-11-12-27-22(18)33/h3-10,18-19H,11-15,26H2,1-2H3,(H,27,33)(H,28,34)(H,29,35)/t18-,19+/m0/s1
• InChIKey: OKJYDWOHWZEWHC-RBUKOAKNSA-N
• XLogP: 0.96
• TPSA: 161.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate?

The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate (CID 58783579) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate.

What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate?

The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)N[C@H]3CCNC3=O)n12.

What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate?

The InChIKey is OKJYDWOHWZEWHC-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H31N7O5/c1-25(2,26)23(34)28-19(15-36-13-16-7-4-3-5-8-16)21-31-30-20-10-6-9-17(32(20)21)14-37-24(35)29-18-11-12-27-22(18)33/h3-10,18-19H,11-15,26H2,1-2H3,(H,27,33)(H,28,34)(H,29,35)/t18-,19+/m0/s1.

What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate?

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 509.57 g/mol, XLogP of 0.96, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58783579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).