(2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]pentanediamide

C41H79N9O7S — CID 89349511

About (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]pentanediamide

(2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]pentanediamide (PubChem CID 89349511) has the molecular formula C41H79N9O7S and a molecular weight of 842.21 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]pentanediamide
• PubChem CID: 89349511
• Molecular Formula: C41H79N9O7S
• Molecular Weight: 842.21 g/mol
• Exact Mass: 841.58
• IUPAC Name: (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]pentanediamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC
• InChI: InChI=1S/C41H79N9O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-36(52)47-34(26-29-58-3)39(55)46-30-37(53)48-33(24-25-35(44)51)41(57)50-32(22-18-20-28-43)40(56)49-31(38(54)45-2)21-17-19-27-42/h31-34H,4-30,42-43H2,1-3H3,(H2,44,51)(H,45,54)(H,46,55)(H,47,52)(H,48,53)(H,49,56)(H,50,57)/t31-,32-,33-,34-/m0/s1
• InChIKey: UYMZGUUIHMQDRP-CUPIEXAXSA-N
• XLogP: 2.55
• TPSA: 269.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.21
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]pentanediamide (CID 89349511) is (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]pentanediamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC.

What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]pentanediamide?

The InChIKey is UYMZGUUIHMQDRP-CUPIEXAXSA-N. The full InChI is InChI=1S/C41H79N9O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-36(52)47-34(26-29-58-3)39(55)46-30-37(53)48-33(24-25-35(44)51)41(57)50-32(22-18-20-28-43)40(56)49-31(38(54)45-2)21-17-19-27-42/h31-34H,4-30,42-43H2,1-3H3,(H2,44,51)(H,45,54)(H,46,55)(H,47,52)(H,48,53)(H,49,56)(H,50,57)/t31-,32-,33-,34-/m0/s1.

What are the key properties of (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]pentanediamide?

(2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]pentanediamide has a molecular weight of 842.21 g/mol, XLogP of 2.55, 38 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]pentanediamide is sourced from PubChem (CID 89349511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).