3-[[2-[4-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2,5-dioxopiperazin-1-yl]acetyl]amino]-6-(diaminomethylideneamino)-2-oxo-N-(2-phenylethyl)hexanamide

C29H44N10O5 — CID 20641732

About 3-[[2-[4-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2,5-dioxopiperazin-1-yl]acetyl]amino]-6-(diaminomethylideneamino)-2-oxo-N-(2-phenylethyl)hexanamide

3-[[2-[4-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2,5-dioxopiperazin-1-yl]acetyl]amino]-6-(diaminomethylideneamino)-2-oxo-N-(2-phenylethyl)hexanamide (PubChem CID 20641732) has the molecular formula C29H44N10O5 and a molecular weight of 612.74 g/mol. Its IUPAC name is 3-[[2-[4-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2,5-dioxopiperazin-1-yl]acetyl]amino]-6-(diaminomethylideneamino)-2-oxo-N-(2-phenylethyl)hexanamide.

Molecular Properties

• Compound Name: 3-[[2-[4-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2,5-dioxopiperazin-1-yl]acetyl]amino]-6-(diaminomethylideneamino)-2-oxo-N-(2-phenylethyl)hexanamide
• PubChem CID: 20641732
• Molecular Formula: C29H44N10O5
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.35
• IUPAC Name: 3-[[2-[4-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2,5-dioxopiperazin-1-yl]acetyl]amino]-6-(diaminomethylideneamino)-2-oxo-N-(2-phenylethyl)hexanamide
• SMILES: [H]/N=C(\N)N1CCC(CCN2CC(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)C(=O)NCCc3ccccc3)CC2=O)CC1
• InChI: InChI=1S/C29H44N10O5/c30-28(31)35-12-4-7-22(26(43)27(44)34-13-8-20-5-2-1-3-6-20)36-23(40)17-39-19-24(41)38(18-25(39)42)16-11-21-9-14-37(15-10-21)29(32)33/h1-3,5-6,21-22H,4,7-19H2,(H3,32,33)(H,34,44)(H,36,40)(H4,30,31,35)
• InChIKey: XJWPCIQRSSKLAC-UHFFFAOYSA-N
• XLogP: -1.88
• TPSA: 233.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 3-[[2-[4-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2,5-dioxopiperazin-1-yl]acetyl]amino]-6-(diaminomethylideneamino)-2-oxo-N-(2-phenylethyl)hexanamide?

The IUPAC name of 3-[[2-[4-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2,5-dioxopiperazin-1-yl]acetyl]amino]-6-(diaminomethylideneamino)-2-oxo-N-(2-phenylethyl)hexanamide (CID 20641732) is 3-[[2-[4-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2,5-dioxopiperazin-1-yl]acetyl]amino]-6-(diaminomethylideneamino)-2-oxo-N-(2-phenylethyl)hexanamide.

What is the SMILES notation for 3-[[2-[4-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2,5-dioxopiperazin-1-yl]acetyl]amino]-6-(diaminomethylideneamino)-2-oxo-N-(2-phenylethyl)hexanamide?

The canonical SMILES for 3-[[2-[4-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2,5-dioxopiperazin-1-yl]acetyl]amino]-6-(diaminomethylideneamino)-2-oxo-N-(2-phenylethyl)hexanamide is [H]/N=C(\N)N1CCC(CCN2CC(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)C(=O)NCCc3ccccc3)CC2=O)CC1.

What is the InChIKey of 3-[[2-[4-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2,5-dioxopiperazin-1-yl]acetyl]amino]-6-(diaminomethylideneamino)-2-oxo-N-(2-phenylethyl)hexanamide?

The InChIKey is XJWPCIQRSSKLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N10O5/c30-28(31)35-12-4-7-22(26(43)27(44)34-13-8-20-5-2-1-3-6-20)36-23(40)17-39-19-24(41)38(18-25(39)42)16-11-21-9-14-37(15-10-21)29(32)33/h1-3,5-6,21-22H,4,7-19H2,(H3,32,33)(H,34,44)(H,36,40)(H4,30,31,35).

What are the key properties of 3-[[2-[4-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2,5-dioxopiperazin-1-yl]acetyl]amino]-6-(diaminomethylideneamino)-2-oxo-N-(2-phenylethyl)hexanamide?

3-[[2-[4-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2,5-dioxopiperazin-1-yl]acetyl]amino]-6-(diaminomethylideneamino)-2-oxo-N-(2-phenylethyl)hexanamide has a molecular weight of 612.74 g/mol, XLogP of -1.88, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2,5-dioxopiperazin-1-yl]acetyl]amino]-6-(diaminomethylideneamino)-2-oxo-N-(2-phenylethyl)hexanamide is sourced from PubChem (CID 20641732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).