(6S)-6-amino-8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,8-diamino-8-imino-2-oxooctyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide

C50H74N8O4S2 — CID 157177686

About (6S)-6-amino-8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,8-diamino-8-imino-2-oxooctyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide

(6S)-6-amino-8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,8-diamino-8-imino-2-oxooctyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide (PubChem CID 157177686) has the molecular formula C50H74N8O4S2 and a molecular weight of 915.33 g/mol. Its IUPAC name is (6S)-6-amino-8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,8-diamino-8-imino-2-oxooctyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide.

Molecular Properties

• Compound Name: (6S)-6-amino-8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,8-diamino-8-imino-2-oxooctyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide
• PubChem CID: 157177686
• Molecular Formula: C50H74N8O4S2
• Molecular Weight: 915.33 g/mol
• Exact Mass: 914.53
• IUPAC Name: (6S)-6-amino-8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,8-diamino-8-imino-2-oxooctyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide
• SMILES: [H]/N=C(\N)CCCC[C@H](N)C(=O)Cc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)[C@@H](N)CCCC/C(N)=N/[H])c3SCCN)c2)c1SCCN
• InChI: InChI=1S/C50H74N8O4S2/c1-49(2,3)37-23-33(47(63-20-18-51)35(25-37)29-43(61)39(53)14-7-9-16-45(55)56)27-41(59)31-12-11-13-32(22-31)42(60)28-34-24-38(50(4,5)6)26-36(48(34)64-21-19-52)30-44(62)40(54)15-8-10-17-46(57)58/h11-13,22-26,39-40H,7-10,14-21,27-30,51-54H2,1-6H3,(H3,55,56)(H3,57,58)/t39-,40-/m0/s1
• InChIKey: WIFJCFBQSQXYAF-ZAQUEYBZSA-N
• XLogP: 7.10
• TPSA: 272.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	915.33
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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 (6S)-6-amino-8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,8-diamino-8-imino-2-oxooctyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide?

The IUPAC name of (6S)-6-amino-8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,8-diamino-8-imino-2-oxooctyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide (CID 157177686) is (6S)-6-amino-8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,8-diamino-8-imino-2-oxooctyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide.

What is the SMILES notation for (6S)-6-amino-8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,8-diamino-8-imino-2-oxooctyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide?

The canonical SMILES for (6S)-6-amino-8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,8-diamino-8-imino-2-oxooctyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide is [H]/N=C(\N)CCCC[C@H](N)C(=O)Cc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)[C@@H](N)CCCC/C(N)=N/[H])c3SCCN)c2)c1SCCN.

What is the InChIKey of (6S)-6-amino-8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,8-diamino-8-imino-2-oxooctyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide?

The InChIKey is WIFJCFBQSQXYAF-ZAQUEYBZSA-N. The full InChI is InChI=1S/C50H74N8O4S2/c1-49(2,3)37-23-33(47(63-20-18-51)35(25-37)29-43(61)39(53)14-7-9-16-45(55)56)27-41(59)31-12-11-13-32(22-31)42(60)28-34-24-38(50(4,5)6)26-36(48(34)64-21-19-52)30-44(62)40(54)15-8-10-17-46(57)58/h11-13,22-26,39-40H,7-10,14-21,27-30,51-54H2,1-6H3,(H3,55,56)(H3,57,58)/t39-,40-/m0/s1.

What are the key properties of (6S)-6-amino-8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,8-diamino-8-imino-2-oxooctyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide?

(6S)-6-amino-8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,8-diamino-8-imino-2-oxooctyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide has a molecular weight of 915.33 g/mol, XLogP of 7.10, 28 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-amino-8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,8-diamino-8-imino-2-oxooctyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide is sourced from PubChem (CID 157177686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).