3-N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-N-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]phenyl]benzene-1,3-dicarboxamide

C45H69N13O4S2 — CID 58732273

About 3-N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-N-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]phenyl]benzene-1,3-dicarboxamide

3-N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-N-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]phenyl]benzene-1,3-dicarboxamide (PubChem CID 58732273) has the molecular formula C45H69N13O4S2 and a molecular weight of 920.27 g/mol. Its IUPAC name is 3-N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-N-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-N-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]phenyl]benzene-1,3-dicarboxamide
• PubChem CID: 58732273
• Molecular Formula: C45H69N13O4S2
• Molecular Weight: 920.27 g/mol
• Exact Mass: 919.50
• IUPAC Name: 3-N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-N-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]phenyl]benzene-1,3-dicarboxamide
• SMILES: C[C@@H](CCCN=C(N)N)C(=O)Nc1cc(C(C)(C)C)cc(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)[C@@H](N)CCCN=C(N)N)c3SCCN)c2)c1SCCN
• InChI: InChI=1S/C45H69N13O4S2/c1-26(11-9-17-53-42(49)50)38(59)55-32-22-29(44(2,3)4)23-33(36(32)63-19-15-46)56-39(60)27-12-8-13-28(21-27)40(61)57-34-24-30(45(5,6)7)25-35(37(34)64-20-16-47)58-41(62)31(48)14-10-18-54-43(51)52/h8,12-13,21-26,31H,9-11,14-20,46-48H2,1-7H3,(H,55,59)(H,56,60)(H,57,61)(H,58,62)(H4,49,50,53)(H4,51,52,54)/t26-,31-/m0/s1
• InChIKey: HSOGHLQZVNFBRN-HVNZXBJASA-N
• XLogP: 4.84
• TPSA: 323.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.27
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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 3-N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-N-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]phenyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-N-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]phenyl]benzene-1,3-dicarboxamide (CID 58732273) is 3-N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-N-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]phenyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-N-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]phenyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-N-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]phenyl]benzene-1,3-dicarboxamide is C[C@@H](CCCN=C(N)N)C(=O)Nc1cc(C(C)(C)C)cc(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)[C@@H](N)CCCN=C(N)N)c3SCCN)c2)c1SCCN.

What is the InChIKey of 3-N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-N-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]phenyl]benzene-1,3-dicarboxamide?

The InChIKey is HSOGHLQZVNFBRN-HVNZXBJASA-N. The full InChI is InChI=1S/C45H69N13O4S2/c1-26(11-9-17-53-42(49)50)38(59)55-32-22-29(44(2,3)4)23-33(36(32)63-19-15-46)56-39(60)27-12-8-13-28(21-27)40(61)57-34-24-30(45(5,6)7)25-35(37(34)64-20-16-47)58-41(62)31(48)14-10-18-54-43(51)52/h8,12-13,21-26,31H,9-11,14-20,46-48H2,1-7H3,(H,55,59)(H,56,60)(H,57,61)(H,58,62)(H4,49,50,53)(H4,51,52,54)/t26-,31-/m0/s1.

What are the key properties of 3-N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-N-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]phenyl]benzene-1,3-dicarboxamide?

3-N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-N-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 920.27 g/mol, XLogP of 4.84, 22 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-N-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 58732273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).