(4S)-3-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

C23H27N7O5 — CID 3080391

About (4S)-3-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

(4S)-3-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 (PubChem CID 3080391) has the molecular formula C23H27N7O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is (4S)-3-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.

Molecular Properties

• Compound Name: (4S)-3-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
• PubChem CID: 3080391
• Molecular Formula: C23H27N7O5
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.21
• IUPAC Name: (4S)-3-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
• SMILES: NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CC(=O)NC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C23H27N7O5/c24-20(32)17-7-4-8-29(17)22(34)16(9-15-11-25-13-26-15)27-21(33)18-10-19(31)28-23(35)30(18)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,28,31,35)/t16-,17-,18-/m0/s1
• InChIKey: PQUSSSUBTSOJEO-BZSNNMDCSA-N
• XLogP: -0.58
• TPSA: 170.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-3-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?

The IUPAC name of (4S)-3-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 (CID 3080391) is (4S)-3-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.

What is the SMILES notation for (4S)-3-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?

The canonical SMILES for (4S)-3-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 is NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CC(=O)NC(=O)N1Cc1ccccc1.

What is the InChIKey of (4S)-3-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?

The InChIKey is PQUSSSUBTSOJEO-BZSNNMDCSA-N. The full InChI is InChI=1S/C23H27N7O5/c24-20(32)17-7-4-8-29(17)22(34)16(9-15-11-25-13-26-15)27-21(33)18-10-19(31)28-23(35)30(18)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,28,31,35)/t16-,17-,18-/m0/s1.

What are the key properties of (4S)-3-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?

(4S)-3-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 has a molecular weight of 481.51 g/mol, XLogP of -0.58, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-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 is sourced from PubChem (CID 3080391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).