2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-1-cyclohexyl-2-[4-(diaminomethylideneamino)butyl-[[(1S)-1-phenylethyl]carbamoyl]amino]-2-oxoethyl]-N',N'-dimethylpropanediamide;hydrochloride

C35H52ClN9O4 — CID 172792953

About 2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-1-cyclohexyl-2-[4-(diaminomethylideneamino)butyl-[[(1S)-1-phenylethyl]carbamoyl]amino]-2-oxoethyl]-N',N'-dimethylpropanediamide;hydrochloride

2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-1-cyclohexyl-2-[4-(diaminomethylideneamino)butyl-[[(1S)-1-phenylethyl]carbamoyl]amino]-2-oxoethyl]-N',N'-dimethylpropanediamide;hydrochloride (PubChem CID 172792953) has the molecular formula C35H52ClN9O4 and a molecular weight of 698.31 g/mol. Its IUPAC name is 2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-1-cyclohexyl-2-[4-(diaminomethylideneamino)butyl-[[(1S)-1-phenylethyl]carbamoyl]amino]-2-oxoethyl]-N',N'-dimethylpropanediamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-1-cyclohexyl-2-[4-(diaminomethylideneamino)butyl-[[(1S)-1-phenylethyl]carbamoyl]amino]-2-oxoethyl]-N',N'-dimethylpropanediamide;hydrochloride
• PubChem CID: 172792953
• Molecular Formula: C35H52ClN9O4
• Molecular Weight: 698.31 g/mol
• Exact Mass: 697.38
• IUPAC Name: 2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-1-cyclohexyl-2-[4-(diaminomethylideneamino)butyl-[[(1S)-1-phenylethyl]carbamoyl]amino]-2-oxoethyl]-N',N'-dimethylpropanediamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)N(CCCCN=C(N)N)C(=O)N[C@@H](C)c2ccccc2)C2CCCCC2)C(=O)N(C)C)cc1
• InChI: InChI=1S/C35H51N9O4.ClH/c1-23(25-12-6-4-7-13-25)41-35(48)44(21-11-10-20-40-34(38)39)33(47)29(26-14-8-5-9-15-26)42-31(45)28(32(46)43(2)3)22-24-16-18-27(19-17-24)30(36)37;/h4,6-7,12-13,16-19,23,26,28-29H,5,8-11,14-15,20-22H2,1-3H3,(H3,36,37)(H,41,48)(H,42,45)(H4,38,39,40);1H/t23-,28?,29-;/m0./s1
• InChIKey: PUZZPZBCWRRHHT-DWHNACHRSA-N
• XLogP: 3.06
• TPSA: 213.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.31
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-1-cyclohexyl-2-[4-(diaminomethylideneamino)butyl-[[(1S)-1-phenylethyl]carbamoyl]amino]-2-oxoethyl]-N',N'-dimethylpropanediamide;hydrochloride?

The IUPAC name of 2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-1-cyclohexyl-2-[4-(diaminomethylideneamino)butyl-[[(1S)-1-phenylethyl]carbamoyl]amino]-2-oxoethyl]-N',N'-dimethylpropanediamide;hydrochloride (CID 172792953) is 2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-1-cyclohexyl-2-[4-(diaminomethylideneamino)butyl-[[(1S)-1-phenylethyl]carbamoyl]amino]-2-oxoethyl]-N',N'-dimethylpropanediamide;hydrochloride.

What is the SMILES notation for 2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-1-cyclohexyl-2-[4-(diaminomethylideneamino)butyl-[[(1S)-1-phenylethyl]carbamoyl]amino]-2-oxoethyl]-N',N'-dimethylpropanediamide;hydrochloride?

The canonical SMILES for 2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-1-cyclohexyl-2-[4-(diaminomethylideneamino)butyl-[[(1S)-1-phenylethyl]carbamoyl]amino]-2-oxoethyl]-N',N'-dimethylpropanediamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)N(CCCCN=C(N)N)C(=O)N[C@@H](C)c2ccccc2)C2CCCCC2)C(=O)N(C)C)cc1.

What is the InChIKey of 2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-1-cyclohexyl-2-[4-(diaminomethylideneamino)butyl-[[(1S)-1-phenylethyl]carbamoyl]amino]-2-oxoethyl]-N',N'-dimethylpropanediamide;hydrochloride?

The InChIKey is PUZZPZBCWRRHHT-DWHNACHRSA-N. The full InChI is InChI=1S/C35H51N9O4.ClH/c1-23(25-12-6-4-7-13-25)41-35(48)44(21-11-10-20-40-34(38)39)33(47)29(26-14-8-5-9-15-26)42-31(45)28(32(46)43(2)3)22-24-16-18-27(19-17-24)30(36)37;/h4,6-7,12-13,16-19,23,26,28-29H,5,8-11,14-15,20-22H2,1-3H3,(H3,36,37)(H,41,48)(H,42,45)(H4,38,39,40);1H/t23-,28?,29-;/m0./s1.

What are the key properties of 2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-1-cyclohexyl-2-[4-(diaminomethylideneamino)butyl-[[(1S)-1-phenylethyl]carbamoyl]amino]-2-oxoethyl]-N',N'-dimethylpropanediamide;hydrochloride?

2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-1-cyclohexyl-2-[4-(diaminomethylideneamino)butyl-[[(1S)-1-phenylethyl]carbamoyl]amino]-2-oxoethyl]-N',N'-dimethylpropanediamide;hydrochloride has a molecular weight of 698.31 g/mol, XLogP of 3.06, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-1-cyclohexyl-2-[4-(diaminomethylideneamino)butyl-[[(1S)-1-phenylethyl]carbamoyl]amino]-2-oxoethyl]-N',N'-dimethylpropanediamide;hydrochloride is sourced from PubChem (CID 172792953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).