benzyl N-[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate

C22H32N6O7 — CID 18517469

About benzyl N-[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate

benzyl N-[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18517469) has the molecular formula C22H32N6O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is benzyl N-[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18517469
• Molecular Formula: C22H32N6O7
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.23
• IUPAC Name: benzyl N-[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: NC(N)=NCCCC(C=O)NC(=O)C1CC(O)CN1C(=O)C(CO)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H32N6O7/c23-21(24)25-8-4-7-15(11-29)26-19(32)18-9-16(31)10-28(18)20(33)17(12-30)27-22(34)35-13-14-5-2-1-3-6-14/h1-3,5-6,11,15-18,30-31H,4,7-10,12-13H2,(H,26,32)(H,27,34)(H4,23,24,25)
• InChIKey: VFAAWCFSKSLIJL-UHFFFAOYSA-N
• XLogP: -2.03
• TPSA: 209.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18517469) is benzyl N-[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate is NC(N)=NCCCC(C=O)NC(=O)C1CC(O)CN1C(=O)C(CO)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is VFAAWCFSKSLIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O7/c23-21(24)25-8-4-7-15(11-29)26-19(32)18-9-16(31)10-28(18)20(33)17(12-30)27-22(34)35-13-14-5-2-1-3-6-14/h1-3,5-6,11,15-18,30-31H,4,7-10,12-13H2,(H,26,32)(H,27,34)(H4,23,24,25).

What are the key properties of benzyl N-[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate?

benzyl N-[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 492.53 g/mol, XLogP of -2.03, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18517469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).