(Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide

C42H83N9O5 — CID 57414407

IUPAC(Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN)C(=O)CCCN
InChIInChI=1S/C42H83N9O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-39(53)48-36(23-17-19-28-43)33-51(42(56)27-22-31-46)35-40(54)49-37(24-18-20-29-44)32-50(34-38(47)52)41(55)26-21-30-45/h9-10,36-37H,2-8,11-35,43-46H2,1H3,(H2,47,52)(H,48,53)(H,49,54)/b10-9-/t36-,37-/m0/s1
InChIKeyLYPSFMMOMHWITK-RVNUAWOOSA-N
MW794.18 g/mol
LogP3.87
Rot. Bonds39

About (Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide

(Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide (PubChem CID 57414407) has the molecular formula C42H83N9O5 and a molecular weight of 794.18 g/mol. Its IUPAC name is (Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide
PubChem CID57414407
Molecular FormulaC42H83N9O5
Molecular Weight794.18 g/mol
Exact Mass793.65
IUPAC Name(Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN)C(=O)CCCN
InChIInChI=1S/C42H83N9O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-39(53)48-36(23-17-19-28-43)33-51(42(56)27-22-31-46)35-40(54)49-37(24-18-20-29-44)32-50(34-38(47)52)41(55)26-21-30-45/h9-10,36-37H,2-8,11-35,43-46H2,1H3,(H2,47,52)(H,48,53)(H,49,54)/b10-9-/t36-,37-/m0/s1
InChIKeyLYPSFMMOMHWITK-RVNUAWOOSA-N
XLogP3.87
TPSA245.99 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.18
LogP ≤ 53.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide?
The IUPAC name of (Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide (CID 57414407) is (Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN)C(=O)CCCN.
What is the InChIKey of (Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide?
The InChIKey is LYPSFMMOMHWITK-RVNUAWOOSA-N. The full InChI is InChI=1S/C42H83N9O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-39(53)48-36(23-17-19-28-43)33-51(42(56)27-22-31-46)35-40(54)49-37(24-18-20-29-44)32-50(34-38(47)52)41(55)26-21-30-45/h9-10,36-37H,2-8,11-35,43-46H2,1H3,(H2,47,52)(H,48,53)(H,49,54)/b10-9-/t36-,37-/m0/s1.
What are the key properties of (Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide?
(Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide has a molecular weight of 794.18 g/mol, XLogP of 3.87, 39 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide is sourced from PubChem (CID 57414407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).