(2S)-2-[(3-carbamimidoylphenyl)methylsulfonylamino]-N-[2-[[(2S)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methyl-4-(2H-tetrazol-5-yl)butanamide

C23H36N12O5S — CID 130388717

About (2S)-2-[(3-carbamimidoylphenyl)methylsulfonylamino]-N-[2-[[(2S)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methyl-4-(2H-tetrazol-5-yl)butanamide

(2S)-2-[(3-carbamimidoylphenyl)methylsulfonylamino]-N-[2-[[(2S)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methyl-4-(2H-tetrazol-5-yl)butanamide (PubChem CID 130388717) has the molecular formula C23H36N12O5S and a molecular weight of 592.69 g/mol. Its IUPAC name is (2S)-2-[(3-carbamimidoylphenyl)methylsulfonylamino]-N-[2-[[(2S)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methyl-4-(2H-tetrazol-5-yl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-carbamimidoylphenyl)methylsulfonylamino]-N-[2-[[(2S)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methyl-4-(2H-tetrazol-5-yl)butanamide
• PubChem CID: 130388717
• Molecular Formula: C23H36N12O5S
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.27
• IUPAC Name: (2S)-2-[(3-carbamimidoylphenyl)methylsulfonylamino]-N-[2-[[(2S)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methyl-4-(2H-tetrazol-5-yl)butanamide
• SMILES: [H]/N=C(\N)c1cccc(CS(=O)(=O)N[C@@H](CCc2nn[nH]n2)C(=O)N(C)CC(=O)N[C@H](C=O)CCCCN=C(N)N)c1
• InChI: InChI=1S/C23H36N12O5S/c1-35(12-20(37)29-17(13-36)7-2-3-10-28-23(26)27)22(38)18(8-9-19-30-33-34-31-19)32-41(39,40)14-15-5-4-6-16(11-15)21(24)25/h4-6,11,13,17-18,32H,2-3,7-10,12,14H2,1H3,(H3,24,25)(H,29,37)(H4,26,27,28)(H,30,31,33,34)/t17-,18-/m0/s1
• InChIKey: AJBUFJWIQTUDQA-ROUUACIJSA-N
• XLogP: -2.51
• TPSA: 281.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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 (2S)-2-[(3-carbamimidoylphenyl)methylsulfonylamino]-N-[2-[[(2S)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methyl-4-(2H-tetrazol-5-yl)butanamide?

The IUPAC name of (2S)-2-[(3-carbamimidoylphenyl)methylsulfonylamino]-N-[2-[[(2S)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methyl-4-(2H-tetrazol-5-yl)butanamide (CID 130388717) is (2S)-2-[(3-carbamimidoylphenyl)methylsulfonylamino]-N-[2-[[(2S)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methyl-4-(2H-tetrazol-5-yl)butanamide.

What is the SMILES notation for (2S)-2-[(3-carbamimidoylphenyl)methylsulfonylamino]-N-[2-[[(2S)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methyl-4-(2H-tetrazol-5-yl)butanamide?

The canonical SMILES for (2S)-2-[(3-carbamimidoylphenyl)methylsulfonylamino]-N-[2-[[(2S)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methyl-4-(2H-tetrazol-5-yl)butanamide is [H]/N=C(\N)c1cccc(CS(=O)(=O)N[C@@H](CCc2nn[nH]n2)C(=O)N(C)CC(=O)N[C@H](C=O)CCCCN=C(N)N)c1.

What is the InChIKey of (2S)-2-[(3-carbamimidoylphenyl)methylsulfonylamino]-N-[2-[[(2S)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methyl-4-(2H-tetrazol-5-yl)butanamide?

The InChIKey is AJBUFJWIQTUDQA-ROUUACIJSA-N. The full InChI is InChI=1S/C23H36N12O5S/c1-35(12-20(37)29-17(13-36)7-2-3-10-28-23(26)27)22(38)18(8-9-19-30-33-34-31-19)32-41(39,40)14-15-5-4-6-16(11-15)21(24)25/h4-6,11,13,17-18,32H,2-3,7-10,12,14H2,1H3,(H3,24,25)(H,29,37)(H4,26,27,28)(H,30,31,33,34)/t17-,18-/m0/s1.

What are the key properties of (2S)-2-[(3-carbamimidoylphenyl)methylsulfonylamino]-N-[2-[[(2S)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methyl-4-(2H-tetrazol-5-yl)butanamide?

(2S)-2-[(3-carbamimidoylphenyl)methylsulfonylamino]-N-[2-[[(2S)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methyl-4-(2H-tetrazol-5-yl)butanamide has a molecular weight of 592.69 g/mol, XLogP of -2.51, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-carbamimidoylphenyl)methylsulfonylamino]-N-[2-[[(2S)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methyl-4-(2H-tetrazol-5-yl)butanamide is sourced from PubChem (CID 130388717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).