(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid

C51H88N6O9 — CID 56950661

About (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 56950661) has the molecular formula C51H88N6O9 and a molecular weight of 929.30 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid
• PubChem CID: 56950661
• Molecular Formula: C51H88N6O9
• Molecular Weight: 929.30 g/mol
• Exact Mass: 928.66
• IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid
• SMILES: Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
• InChI: InChI=1S/C51H88N6O9/c1-32(2)18-15-19-33(3)20-16-21-34(4)22-17-28-51(10)29-27-40-37(7)45(35(5)36(6)46(40)66-51)65-44(59)26-25-43(58)56-41(23-11-13-30-52)49(62)55-38(8)47(60)54-39(9)48(61)57-42(50(63)64)24-12-14-31-53/h32-34,38-39,41-42H,11-31,52-53H2,1-10H3,(H,54,60)(H,55,62)(H,56,58)(H,57,61)(H,63,64)/t33-,34-,38+,39-,41+,42+,51-/m1/s1
• InChIKey: USFOLQHDTYBDSJ-YPEOAPONSA-N
• XLogP: 7.14
• TPSA: 241.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.30
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid (CID 56950661) is (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid is Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid?

The InChIKey is USFOLQHDTYBDSJ-YPEOAPONSA-N. The full InChI is InChI=1S/C51H88N6O9/c1-32(2)18-15-19-33(3)20-16-21-34(4)22-17-28-51(10)29-27-40-37(7)45(35(5)36(6)46(40)66-51)65-44(59)26-25-43(58)56-41(23-11-13-30-52)49(62)55-38(8)47(60)54-39(9)48(61)57-42(50(63)64)24-12-14-31-53/h32-34,38-39,41-42H,11-31,52-53H2,1-10H3,(H,54,60)(H,55,62)(H,56,58)(H,57,61)(H,63,64)/t33-,34-,38+,39-,41+,42+,51-/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 929.30 g/mol, XLogP of 7.14, 32 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 56950661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).