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

C36H71N7O4 — CID 57414406

IUPAC(Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-1-oxohexan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN
InChIInChI=1S/C36H71N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-34(45)42-32(23-18-20-27-38)36(47)41-31(22-17-19-26-37)29-43(30-33(40)44)35(46)25-21-28-39/h9-10,31-32H,2-8,11-30,37-39H2,1H3,(H2,40,44)(H,41,47)(H,42,45)/b10-9-/t31-,32-/m0/s1
InChIKeyBPQALKPIEQLKJE-YWUGPAMUSA-N
MW666.01 g/mol
LogP4.30
Rot. Bonds33

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

(Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-1-oxohexan-2-yl]octadec-9-enamide (PubChem CID 57414406) has the molecular formula C36H71N7O4 and a molecular weight of 666.01 g/mol. Its IUPAC name is (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-1-oxohexan-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-1-oxohexan-2-yl]octadec-9-enamide
PubChem CID57414406
Molecular FormulaC36H71N7O4
Molecular Weight666.01 g/mol
Exact Mass665.56
IUPAC Name(Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-1-oxohexan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN
InChIInChI=1S/C36H71N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-34(45)42-32(23-18-20-27-38)36(47)41-31(22-17-19-26-37)29-43(30-33(40)44)35(46)25-21-28-39/h9-10,31-32H,2-8,11-30,37-39H2,1H3,(H2,40,44)(H,41,47)(H,42,45)/b10-9-/t31-,32-/m0/s1
InChIKeyBPQALKPIEQLKJE-YWUGPAMUSA-N
XLogP4.30
TPSA199.66 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.01
LogP ≤ 54.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-1-oxohexan-2-yl]octadec-9-enamide?
The IUPAC name of (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-1-oxohexan-2-yl]octadec-9-enamide (CID 57414406) is (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-1-oxohexan-2-yl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-1-oxohexan-2-yl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-1-oxohexan-2-yl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN.
What is the InChIKey of (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-1-oxohexan-2-yl]octadec-9-enamide?
The InChIKey is BPQALKPIEQLKJE-YWUGPAMUSA-N. The full InChI is InChI=1S/C36H71N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-34(45)42-32(23-18-20-27-38)36(47)41-31(22-17-19-26-37)29-43(30-33(40)44)35(46)25-21-28-39/h9-10,31-32H,2-8,11-30,37-39H2,1H3,(H2,40,44)(H,41,47)(H,42,45)/b10-9-/t31-,32-/m0/s1.
What are the key properties of (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-1-oxohexan-2-yl]octadec-9-enamide?
(Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-1-oxohexan-2-yl]octadec-9-enamide has a molecular weight of 666.01 g/mol, XLogP of 4.30, 33 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-1-oxohexan-2-yl]octadec-9-enamide is sourced from PubChem (CID 57414406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).