(2S)-2,6-diamino-N-[(2R)-6-amino-1-[[(2S)-1-[[6-amino-5-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-oxohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]hexanamide

C40H81N13O7S2 — CID 155521360

About (2S)-2,6-diamino-N-[(2R)-6-amino-1-[[(2S)-1-[[6-amino-5-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-oxohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]hexanamide

(2S)-2,6-diamino-N-[(2R)-6-amino-1-[[(2S)-1-[[6-amino-5-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-oxohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]hexanamide (PubChem CID 155521360) has the molecular formula C40H81N13O7S2 and a molecular weight of 920.31 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2R)-6-amino-1-[[(2S)-1-[[6-amino-5-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-oxohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[(2R)-6-amino-1-[[(2S)-1-[[6-amino-5-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-oxohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
• PubChem CID: 155521360
• Molecular Formula: C40H81N13O7S2
• Molecular Weight: 920.31 g/mol
• Exact Mass: 919.58
• IUPAC Name: (2S)-2,6-diamino-N-[(2R)-6-amino-1-[[(2S)-1-[[6-amino-5-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-oxohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
• SMILES: CSCC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)NCCCCC(NC(=O)[C@H](CCSC)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(N)=O
• InChI: InChI=1S/C40H81N13O7S2/c1-61-25-18-32(52-38(58)30(16-5-10-22-43)50-35(55)27(45)13-3-8-20-41)37(57)48-24-12-7-15-29(34(47)54)49-40(60)33(19-26-62-2)53-39(59)31(17-6-11-23-44)51-36(56)28(46)14-4-9-21-42/h27-33H,3-26,41-46H2,1-2H3,(H2,47,54)(H,48,57)(H,49,60)(H,50,55)(H,51,56)(H,52,58)(H,53,59)/t27-,28-,29?,30+,31+,32-,33-/m0/s1
• InChIKey: UWNXKLYZOATYQW-FKOPQKPUSA-N
• XLogP: -2.14
• TPSA: 373.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.31
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2R)-6-amino-1-[[(2S)-1-[[6-amino-5-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-oxohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?

The IUPAC name of (2S)-2,6-diamino-N-[(2R)-6-amino-1-[[(2S)-1-[[6-amino-5-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-oxohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]hexanamide (CID 155521360) is (2S)-2,6-diamino-N-[(2R)-6-amino-1-[[(2S)-1-[[6-amino-5-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-oxohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2,6-diamino-N-[(2R)-6-amino-1-[[(2S)-1-[[6-amino-5-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-oxohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?

The canonical SMILES for (2S)-2,6-diamino-N-[(2R)-6-amino-1-[[(2S)-1-[[6-amino-5-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-oxohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]hexanamide is CSCC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)NCCCCC(NC(=O)[C@H](CCSC)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(N)=O.

What is the InChIKey of (2S)-2,6-diamino-N-[(2R)-6-amino-1-[[(2S)-1-[[6-amino-5-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-oxohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?

The InChIKey is UWNXKLYZOATYQW-FKOPQKPUSA-N. The full InChI is InChI=1S/C40H81N13O7S2/c1-61-25-18-32(52-38(58)30(16-5-10-22-43)50-35(55)27(45)13-3-8-20-41)37(57)48-24-12-7-15-29(34(47)54)49-40(60)33(19-26-62-2)53-39(59)31(17-6-11-23-44)51-36(56)28(46)14-4-9-21-42/h27-33H,3-26,41-46H2,1-2H3,(H2,47,54)(H,48,57)(H,49,60)(H,50,55)(H,51,56)(H,52,58)(H,53,59)/t27-,28-,29?,30+,31+,32-,33-/m0/s1.

What are the key properties of (2S)-2,6-diamino-N-[(2R)-6-amino-1-[[(2S)-1-[[6-amino-5-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-oxohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?

(2S)-2,6-diamino-N-[(2R)-6-amino-1-[[(2S)-1-[[6-amino-5-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-oxohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]hexanamide has a molecular weight of 920.31 g/mol, XLogP of -2.14, 39 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[(2R)-6-amino-1-[[(2S)-1-[[6-amino-5-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-oxohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 155521360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).