N-[2-[[(2S)-6-amino-1-[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethylamino]-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethyl]hexadecanamide

C44H87N7O5 — CID 66559645

IUPACN-[2-[[(2S)-6-amino-1-[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethylamino]-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCN(C(=O)CCC(C)C)[C@@H](CCCCN)C(=O)NCCN(C(=O)CCC(C)C)[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C44H87N7O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-40(52)48-32-34-51(42(54)29-27-37(4)5)39(24-20-22-31-46)44(56)49-33-35-50(41(53)28-26-36(2)3)38(43(47)55)23-19-21-30-45/h36-39H,6-35,45-46H2,1-5H3,(H2,47,55)(H,48,52)(H,49,56)/t38-,39-/m0/s1
InChIKeyGUBZYBZNZZJOST-YDAXCOIMSA-N
MW794.22 g/mol
LogP6.71
Rot. Bonds38

About N-[2-[[(2S)-6-amino-1-[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethylamino]-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethyl]hexadecanamide

N-[2-[[(2S)-6-amino-1-[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethylamino]-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethyl]hexadecanamide (PubChem CID 66559645) has the molecular formula C44H87N7O5 and a molecular weight of 794.22 g/mol. Its IUPAC name is N-[2-[[(2S)-6-amino-1-[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethylamino]-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethyl]hexadecanamide.

Molecular Properties

Compound NameN-[2-[[(2S)-6-amino-1-[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethylamino]-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethyl]hexadecanamide
PubChem CID66559645
Molecular FormulaC44H87N7O5
Molecular Weight794.22 g/mol
Exact Mass793.68
IUPAC NameN-[2-[[(2S)-6-amino-1-[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethylamino]-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCN(C(=O)CCC(C)C)[C@@H](CCCCN)C(=O)NCCN(C(=O)CCC(C)C)[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C44H87N7O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-40(52)48-32-34-51(42(54)29-27-37(4)5)39(24-20-22-31-46)44(56)49-33-35-50(41(53)28-26-36(2)3)38(43(47)55)23-19-21-30-45/h36-39H,6-35,45-46H2,1-5H3,(H2,47,55)(H,48,52)(H,49,56)/t38-,39-/m0/s1
InChIKeyGUBZYBZNZZJOST-YDAXCOIMSA-N
XLogP6.71
TPSA193.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.22
LogP ≤ 56.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-6-amino-1-[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethylamino]-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethyl]hexadecanamide?
The IUPAC name of N-[2-[[(2S)-6-amino-1-[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethylamino]-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethyl]hexadecanamide (CID 66559645) is N-[2-[[(2S)-6-amino-1-[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethylamino]-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethyl]hexadecanamide.
What is the SMILES notation for N-[2-[[(2S)-6-amino-1-[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethylamino]-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethyl]hexadecanamide?
The canonical SMILES for N-[2-[[(2S)-6-amino-1-[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethylamino]-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCCN(C(=O)CCC(C)C)[C@@H](CCCCN)C(=O)NCCN(C(=O)CCC(C)C)[C@@H](CCCCN)C(N)=O.
What is the InChIKey of N-[2-[[(2S)-6-amino-1-[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethylamino]-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethyl]hexadecanamide?
The InChIKey is GUBZYBZNZZJOST-YDAXCOIMSA-N. The full InChI is InChI=1S/C44H87N7O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-40(52)48-32-34-51(42(54)29-27-37(4)5)39(24-20-22-31-46)44(56)49-33-35-50(41(53)28-26-36(2)3)38(43(47)55)23-19-21-30-45/h36-39H,6-35,45-46H2,1-5H3,(H2,47,55)(H,48,52)(H,49,56)/t38-,39-/m0/s1.
What are the key properties of N-[2-[[(2S)-6-amino-1-[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethylamino]-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethyl]hexadecanamide?
N-[2-[[(2S)-6-amino-1-[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethylamino]-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethyl]hexadecanamide has a molecular weight of 794.22 g/mol, XLogP of 6.71, 38 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-6-amino-1-[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethylamino]-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethyl]hexadecanamide is sourced from PubChem (CID 66559645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).