2-amino-5-[carbamimidoyl(nitro)amino]-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]pentanamide;hydrochloride

C26H35ClN6O8 — CID 174464882

About 2-amino-5-[carbamimidoyl(nitro)amino]-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]pentanamide;hydrochloride

2-amino-5-[carbamimidoyl(nitro)amino]-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]pentanamide;hydrochloride (PubChem CID 174464882) has the molecular formula C26H35ClN6O8 and a molecular weight of 595.05 g/mol. Its IUPAC name is 2-amino-5-[carbamimidoyl(nitro)amino]-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]pentanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-5-[carbamimidoyl(nitro)amino]-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]pentanamide;hydrochloride
• PubChem CID: 174464882
• Molecular Formula: C26H35ClN6O8
• Molecular Weight: 595.05 g/mol
• Exact Mass: 594.22
• IUPAC Name: 2-amino-5-[carbamimidoyl(nitro)amino]-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]pentanamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N(CCCC(N)C(=O)Nc1cc(C=C(C)C(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C26H34N6O8.ClH/c1-15(23(33)17-13-21(38-3)24(40-5)22(14-17)39-4)11-16-8-9-20(37-2)19(12-16)30-25(34)18(27)7-6-10-31(26(28)29)32(35)36;/h8-9,11-14,18H,6-7,10,27H2,1-5H3,(H3,28,29)(H,30,34);1H
• InChIKey: JPBQOTJKVYHHRZ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 205.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.05
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[carbamimidoyl(nitro)amino]-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]pentanamide;hydrochloride?

The IUPAC name of 2-amino-5-[carbamimidoyl(nitro)amino]-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]pentanamide;hydrochloride (CID 174464882) is 2-amino-5-[carbamimidoyl(nitro)amino]-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]pentanamide;hydrochloride.

What is the SMILES notation for 2-amino-5-[carbamimidoyl(nitro)amino]-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]pentanamide;hydrochloride?

The canonical SMILES for 2-amino-5-[carbamimidoyl(nitro)amino]-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]pentanamide;hydrochloride is Cl.[H]/N=C(\N)N(CCCC(N)C(=O)Nc1cc(C=C(C)C(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC)[N+](=O)[O-].

What is the InChIKey of 2-amino-5-[carbamimidoyl(nitro)amino]-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]pentanamide;hydrochloride?

The InChIKey is JPBQOTJKVYHHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O8.ClH/c1-15(23(33)17-13-21(38-3)24(40-5)22(14-17)39-4)11-16-8-9-20(37-2)19(12-16)30-25(34)18(27)7-6-10-31(26(28)29)32(35)36;/h8-9,11-14,18H,6-7,10,27H2,1-5H3,(H3,28,29)(H,30,34);1H.

What are the key properties of 2-amino-5-[carbamimidoyl(nitro)amino]-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]pentanamide;hydrochloride?

2-amino-5-[carbamimidoyl(nitro)amino]-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]pentanamide;hydrochloride has a molecular weight of 595.05 g/mol, XLogP of 2.86, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[carbamimidoyl(nitro)amino]-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]pentanamide;hydrochloride is sourced from PubChem (CID 174464882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).