1-N,3-N-bis[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide

C40H62N16O6S2 — CID 11600472

About 1-N,3-N-bis[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide

1-N,3-N-bis[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide (PubChem CID 11600472) has the molecular formula C40H62N16O6S2 and a molecular weight of 927.18 g/mol. Its IUPAC name is 1-N,3-N-bis[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide
• PubChem CID: 11600472
• Molecular Formula: C40H62N16O6S2
• Molecular Weight: 927.18 g/mol
• Exact Mass: 926.45
• IUPAC Name: 1-N,3-N-bis[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide
• SMILES: NCCOc1cc(OCCN)c(C(=O)Nc2cccc(NC(=O)[C@H](N)CCCN=C(N)N)c2SCCN)cc1C(=O)Nc1cccc(NC(=O)[C@H](N)CCCN=C(N)N)c1SCCN
• InChI: InChI=1S/C40H62N16O6S2/c41-11-17-61-31-22-32(62-18-12-42)24(36(58)54-28-8-2-10-30(34(28)64-20-14-44)56-38(60)26(46)6-4-16-52-40(49)50)21-23(31)35(57)53-27-7-1-9-29(33(27)63-19-13-43)55-37(59)25(45)5-3-15-51-39(47)48/h1-2,7-10,21-22,25-26H,3-6,11-20,41-46H2,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H4,47,48,51)(H4,49,50,52)/t25-,26-/m1/s1
• InChIKey: YZBHTOPJENCMOH-CLJLJLNGSA-N
• XLogP: -0.39
• TPSA: 419.78 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.18
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

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 1-N,3-N-bis[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide (CID 11600472) is 1-N,3-N-bis[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide is NCCOc1cc(OCCN)c(C(=O)Nc2cccc(NC(=O)[C@H](N)CCCN=C(N)N)c2SCCN)cc1C(=O)Nc1cccc(NC(=O)[C@H](N)CCCN=C(N)N)c1SCCN.

What is the InChIKey of 1-N,3-N-bis[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide?

The InChIKey is YZBHTOPJENCMOH-CLJLJLNGSA-N. The full InChI is InChI=1S/C40H62N16O6S2/c41-11-17-61-31-22-32(62-18-12-42)24(36(58)54-28-8-2-10-30(34(28)64-20-14-44)56-38(60)26(46)6-4-16-52-40(49)50)21-23(31)35(57)53-27-7-1-9-29(33(27)63-19-13-43)55-37(59)25(45)5-3-15-51-39(47)48/h1-2,7-10,21-22,25-26H,3-6,11-20,41-46H2,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H4,47,48,51)(H4,49,50,52)/t25-,26-/m1/s1.

What are the key properties of 1-N,3-N-bis[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide?

1-N,3-N-bis[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide has a molecular weight of 927.18 g/mol, XLogP of -0.39, 28 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide is sourced from PubChem (CID 11600472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).