(3S)-3,7-diamino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,7-diamino-2-oxoheptyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]heptan-2-one

C48H72N6O4S2 — CID 157177685

About (3S)-3,7-diamino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,7-diamino-2-oxoheptyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]heptan-2-one

(3S)-3,7-diamino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,7-diamino-2-oxoheptyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]heptan-2-one (PubChem CID 157177685) has the molecular formula C48H72N6O4S2 and a molecular weight of 861.28 g/mol. Its IUPAC name is (3S)-3,7-diamino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,7-diamino-2-oxoheptyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]heptan-2-one.

Molecular Properties

• Compound Name: (3S)-3,7-diamino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,7-diamino-2-oxoheptyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]heptan-2-one
• PubChem CID: 157177685
• Molecular Formula: C48H72N6O4S2
• Molecular Weight: 861.28 g/mol
• Exact Mass: 860.51
• IUPAC Name: (3S)-3,7-diamino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,7-diamino-2-oxoheptyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]heptan-2-one
• SMILES: CC(C)(C)c1cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)[C@@H](N)CCCCN)c3SCCN)c2)c(SCCN)c(CC(=O)[C@@H](N)CCCCN)c1
• InChI: InChI=1S/C48H72N6O4S2/c1-47(2,3)37-23-33(45(59-20-18-51)35(25-37)29-43(57)39(53)14-7-9-16-49)27-41(55)31-12-11-13-32(22-31)42(56)28-34-24-38(48(4,5)6)26-36(46(34)60-21-19-52)30-44(58)40(54)15-8-10-17-50/h11-13,22-26,39-40H,7-10,14-21,27-30,49-54H2,1-6H3/t39-,40-/m0/s1
• InChIKey: UCXUCVJAACNBDN-ZAQUEYBZSA-N
• XLogP: 6.37
• TPSA: 224.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	861.28
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3,7-diamino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,7-diamino-2-oxoheptyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]heptan-2-one?

The IUPAC name of (3S)-3,7-diamino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,7-diamino-2-oxoheptyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]heptan-2-one (CID 157177685) is (3S)-3,7-diamino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,7-diamino-2-oxoheptyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]heptan-2-one.

What is the SMILES notation for (3S)-3,7-diamino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,7-diamino-2-oxoheptyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]heptan-2-one?

The canonical SMILES for (3S)-3,7-diamino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,7-diamino-2-oxoheptyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]heptan-2-one is CC(C)(C)c1cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)[C@@H](N)CCCCN)c3SCCN)c2)c(SCCN)c(CC(=O)[C@@H](N)CCCCN)c1.

What is the InChIKey of (3S)-3,7-diamino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,7-diamino-2-oxoheptyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]heptan-2-one?

The InChIKey is UCXUCVJAACNBDN-ZAQUEYBZSA-N. The full InChI is InChI=1S/C48H72N6O4S2/c1-47(2,3)37-23-33(45(59-20-18-51)35(25-37)29-43(57)39(53)14-7-9-16-49)27-41(55)31-12-11-13-32(22-31)42(56)28-34-24-38(48(4,5)6)26-36(46(34)60-21-19-52)30-44(58)40(54)15-8-10-17-50/h11-13,22-26,39-40H,7-10,14-21,27-30,49-54H2,1-6H3/t39-,40-/m0/s1.

What are the key properties of (3S)-3,7-diamino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,7-diamino-2-oxoheptyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]heptan-2-one?

(3S)-3,7-diamino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,7-diamino-2-oxoheptyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]heptan-2-one has a molecular weight of 861.28 g/mol, XLogP of 6.37, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3,7-diamino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,7-diamino-2-oxoheptyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]heptan-2-one is sourced from PubChem (CID 157177685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).