2-[2-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(2-oxopropyl)phenyl]sulfanylethyl]guanidine

C42H56N6O4S2 — CID 160610819

About 2-[2-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(2-oxopropyl)phenyl]sulfanylethyl]guanidine

2-[2-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(2-oxopropyl)phenyl]sulfanylethyl]guanidine (PubChem CID 160610819) has the molecular formula C42H56N6O4S2 and a molecular weight of 773.08 g/mol. Its IUPAC name is 2-[2-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(2-oxopropyl)phenyl]sulfanylethyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(2-oxopropyl)phenyl]sulfanylethyl]guanidine
• PubChem CID: 160610819
• Molecular Formula: C42H56N6O4S2
• Molecular Weight: 773.08 g/mol
• Exact Mass: 772.38
• IUPAC Name: 2-[2-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(2-oxopropyl)phenyl]sulfanylethyl]guanidine
• SMILES: CC(=O)Cc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(C)=O)c3SCCN=C(N)N)c2)c1SCCN=C(N)N
• InChI: InChI=1S/C42H56N6O4S2/c1-25(49)16-29-19-33(41(3,4)5)21-31(37(29)53-14-12-47-39(43)44)23-35(51)27-10-9-11-28(18-27)36(52)24-32-22-34(42(6,7)8)20-30(17-26(2)50)38(32)54-15-13-48-40(45)46/h9-11,18-22H,12-17,23-24H2,1-8H3,(H4,43,44,47)(H4,45,46,48)
• InChIKey: KRYBADJZSAYXFL-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 197.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.08
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
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 2-[2-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(2-oxopropyl)phenyl]sulfanylethyl]guanidine?

The IUPAC name of 2-[2-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(2-oxopropyl)phenyl]sulfanylethyl]guanidine (CID 160610819) is 2-[2-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(2-oxopropyl)phenyl]sulfanylethyl]guanidine.

What is the SMILES notation for 2-[2-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(2-oxopropyl)phenyl]sulfanylethyl]guanidine?

The canonical SMILES for 2-[2-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(2-oxopropyl)phenyl]sulfanylethyl]guanidine is CC(=O)Cc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(C)=O)c3SCCN=C(N)N)c2)c1SCCN=C(N)N.

What is the InChIKey of 2-[2-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(2-oxopropyl)phenyl]sulfanylethyl]guanidine?

The InChIKey is KRYBADJZSAYXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N6O4S2/c1-25(49)16-29-19-33(41(3,4)5)21-31(37(29)53-14-12-47-39(43)44)23-35(51)27-10-9-11-28(18-27)36(52)24-32-22-34(42(6,7)8)20-30(17-26(2)50)38(32)54-15-13-48-40(45)46/h9-11,18-22H,12-17,23-24H2,1-8H3,(H4,43,44,47)(H4,45,46,48).

What are the key properties of 2-[2-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(2-oxopropyl)phenyl]sulfanylethyl]guanidine?

2-[2-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(2-oxopropyl)phenyl]sulfanylethyl]guanidine has a molecular weight of 773.08 g/mol, XLogP of 6.13, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(2-oxopropyl)phenyl]sulfanylethyl]guanidine is sourced from PubChem (CID 160610819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).