N-[[(2S,5R)-5-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-1H-imidazole-5-carboxamide

C18H29N5O4S — CID 171385272

About N-[[(2S,5R)-5-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-1H-imidazole-5-carboxamide

N-[[(2S,5R)-5-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-1H-imidazole-5-carboxamide (PubChem CID 171385272) has the molecular formula C18H29N5O4S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[[(2S,5R)-5-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-1H-imidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S,5R)-5-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-1H-imidazole-5-carboxamide
• PubChem CID: 171385272
• Molecular Formula: C18H29N5O4S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.19
• IUPAC Name: N-[[(2S,5R)-5-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-1H-imidazole-5-carboxamide
• SMILES: CN(C(=O)C[C@H]1CC[C@@H](CNC(=O)c2cnc[nH]2)N1C)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H29N5O4S/c1-22-14(3-4-15(22)10-20-18(25)16-11-19-12-21-16)9-17(24)23(2)13-5-7-28(26,27)8-6-13/h11-15H,3-10H2,1-2H3,(H,19,21)(H,20,25)/t14-,15+/m1/s1
• InChIKey: PNCUPNGRMAZVOJ-CABCVRRESA-N
• XLogP: 0.03
• TPSA: 115.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-5-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-1H-imidazole-5-carboxamide?

The IUPAC name of N-[[(2S,5R)-5-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-1H-imidazole-5-carboxamide (CID 171385272) is N-[[(2S,5R)-5-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-1H-imidazole-5-carboxamide.

What is the SMILES notation for N-[[(2S,5R)-5-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-1H-imidazole-5-carboxamide?

The canonical SMILES for N-[[(2S,5R)-5-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-1H-imidazole-5-carboxamide is CN(C(=O)C[C@H]1CC[C@@H](CNC(=O)c2cnc[nH]2)N1C)C1CCS(=O)(=O)CC1.

What is the InChIKey of N-[[(2S,5R)-5-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-1H-imidazole-5-carboxamide?

The InChIKey is PNCUPNGRMAZVOJ-CABCVRRESA-N. The full InChI is InChI=1S/C18H29N5O4S/c1-22-14(3-4-15(22)10-20-18(25)16-11-19-12-21-16)9-17(24)23(2)13-5-7-28(26,27)8-6-13/h11-15H,3-10H2,1-2H3,(H,19,21)(H,20,25)/t14-,15+/m1/s1.

What are the key properties of N-[[(2S,5R)-5-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-1H-imidazole-5-carboxamide?

N-[[(2S,5R)-5-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-1H-imidazole-5-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,5R)-5-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 171385272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).