N-[2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-2-benzylsulfonyl-4-carbamimidoylbenzamide

C23H30N8O5S — CID 66588500

About N-[2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-2-benzylsulfonyl-4-carbamimidoylbenzamide

N-[2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-2-benzylsulfonyl-4-carbamimidoylbenzamide (PubChem CID 66588500) has the molecular formula C23H30N8O5S and a molecular weight of 530.61 g/mol. Its IUPAC name is N-[2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-2-benzylsulfonyl-4-carbamimidoylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-2-benzylsulfonyl-4-carbamimidoylbenzamide
• PubChem CID: 66588500
• Molecular Formula: C23H30N8O5S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.21
• IUPAC Name: N-[2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-2-benzylsulfonyl-4-carbamimidoylbenzamide
• SMILES: [H]/N=C(\N)c1ccc(C(=O)NC(=O)CNC(=O)[C@H](N)CCCN=C(N)N)c(S(=O)(=O)Cc2ccccc2)c1
• InChI: InChI=1S/C23H30N8O5S/c24-17(7-4-10-29-23(27)28)22(34)30-12-19(32)31-21(33)16-9-8-15(20(25)26)11-18(16)37(35,36)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,17H,4,7,10,12-13,24H2,(H3,25,26)(H,30,34)(H4,27,28,29)(H,31,32,33)/t17-/m1/s1
• InChIKey: MVGKPQDZLMGHPB-QGZVFWFLSA-N
• XLogP: -1.30
• TPSA: 249.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-2-benzylsulfonyl-4-carbamimidoylbenzamide?

The IUPAC name of N-[2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-2-benzylsulfonyl-4-carbamimidoylbenzamide (CID 66588500) is N-[2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-2-benzylsulfonyl-4-carbamimidoylbenzamide.

What is the SMILES notation for N-[2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-2-benzylsulfonyl-4-carbamimidoylbenzamide?

The canonical SMILES for N-[2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-2-benzylsulfonyl-4-carbamimidoylbenzamide is [H]/N=C(\N)c1ccc(C(=O)NC(=O)CNC(=O)[C@H](N)CCCN=C(N)N)c(S(=O)(=O)Cc2ccccc2)c1.

What is the InChIKey of N-[2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-2-benzylsulfonyl-4-carbamimidoylbenzamide?

The InChIKey is MVGKPQDZLMGHPB-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30N8O5S/c24-17(7-4-10-29-23(27)28)22(34)30-12-19(32)31-21(33)16-9-8-15(20(25)26)11-18(16)37(35,36)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,17H,4,7,10,12-13,24H2,(H3,25,26)(H,30,34)(H4,27,28,29)(H,31,32,33)/t17-/m1/s1.

What are the key properties of N-[2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-2-benzylsulfonyl-4-carbamimidoylbenzamide?

N-[2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-2-benzylsulfonyl-4-carbamimidoylbenzamide has a molecular weight of 530.61 g/mol, XLogP of -1.30, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-2-benzylsulfonyl-4-carbamimidoylbenzamide is sourced from PubChem (CID 66588500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).