1-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide;hydrate

C23H29N7O6 — CID 21155358

About 1-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide;hydrate

1-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide;hydrate (PubChem CID 21155358) has the molecular formula C23H29N7O6 and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide;hydrate.

Molecular Properties

• Compound Name: 1-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide;hydrate
• PubChem CID: 21155358
• Molecular Formula: C23H29N7O6
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.22
• IUPAC Name: 1-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide;hydrate
• SMILES: NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CC(=O)N(Cc2ccccc2)C(=O)N1.O
• InChI: InChI=1S/C23H27N7O5.H2O/c24-20(32)18-7-4-8-29(18)22(34)17(9-15-11-25-13-26-15)27-21(33)16-10-19(31)30(23(35)28-16)12-14-5-2-1-3-6-14;/h1-3,5-6,11,13,16-18H,4,7-10,12H2,(H2,24,32)(H,25,26)(H,27,33)(H,28,35);1H2/t16?,17-,18-;/m0./s1
• InChIKey: UWIIEIVTPCDKSJ-RWVUOVKPSA-N
• XLogP: -1.40
• TPSA: 202.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide;hydrate?

The IUPAC name of 1-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide;hydrate (CID 21155358) is 1-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide;hydrate.

What is the SMILES notation for 1-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide;hydrate?

The canonical SMILES for 1-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide;hydrate is NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CC(=O)N(Cc2ccccc2)C(=O)N1.O.

What is the InChIKey of 1-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide;hydrate?

The InChIKey is UWIIEIVTPCDKSJ-RWVUOVKPSA-N. The full InChI is InChI=1S/C23H27N7O5.H2O/c24-20(32)18-7-4-8-29(18)22(34)17(9-15-11-25-13-26-15)27-21(33)16-10-19(31)30(23(35)28-16)12-14-5-2-1-3-6-14;/h1-3,5-6,11,13,16-18H,4,7-10,12H2,(H2,24,32)(H,25,26)(H,27,33)(H,28,35);1H2/t16?,17-,18-;/m0./s1.

What are the key properties of 1-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide;hydrate?

1-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide;hydrate has a molecular weight of 499.53 g/mol, XLogP of -1.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide;hydrate is sourced from PubChem (CID 21155358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).