4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid

C23H34N8O7 — CID 10196322

About 4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid

4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid (PubChem CID 10196322) has the molecular formula C23H34N8O7 and a molecular weight of 534.57 g/mol. Its IUPAC name is 4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid
• PubChem CID: 10196322
• Molecular Formula: C23H34N8O7
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.26
• IUPAC Name: 4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)c1cccc(CC(CCC(=O)O)(NC(=O)OC)C(=O)NCC(=O)NC(C=O)CCCN=C(N)N)c1
• InChI: InChI=1S/C23H34N8O7/c1-38-22(37)31-23(8-7-18(34)35,11-14-4-2-5-15(10-14)19(24)25)20(36)29-12-17(33)30-16(13-32)6-3-9-28-21(26)27/h2,4-5,10,13,16H,3,6-9,11-12H2,1H3,(H3,24,25)(H,29,36)(H,30,33)(H,31,37)(H,34,35)(H4,26,27,28)
• InChIKey: LAKMGIWRNCSVTO-UHFFFAOYSA-N
• XLogP: -1.67
• TPSA: 265.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	8
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 4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid?

The IUPAC name of 4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid (CID 10196322) is 4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid.

What is the SMILES notation for 4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid?

The canonical SMILES for 4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid is [H]/N=C(\N)c1cccc(CC(CCC(=O)O)(NC(=O)OC)C(=O)NCC(=O)NC(C=O)CCCN=C(N)N)c1.

What is the InChIKey of 4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid?

The InChIKey is LAKMGIWRNCSVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O7/c1-38-22(37)31-23(8-7-18(34)35,11-14-4-2-5-15(10-14)19(24)25)20(36)29-12-17(33)30-16(13-32)6-3-9-28-21(26)27/h2,4-5,10,13,16H,3,6-9,11-12H2,1H3,(H3,24,25)(H,29,36)(H,30,33)(H,31,37)(H,34,35)(H4,26,27,28).

What are the key properties of 4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid?

4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid has a molecular weight of 534.57 g/mol, XLogP of -1.67, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 10196322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).