2-[[2-[[4-amino-5-[2-[bis[(8E,11E)-heptadeca-8,11-dienyl]amino]ethylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid

C46H83N5O5S — CID 169173317

IUPAC2-[[2-[[4-amino-5-[2-[bis[(8E,11E)-heptadeca-8,11-dienyl]amino]ethylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
SMILESCCCCC/C=C/C/C=C/CCCCCCCN(CCCCCCC/C=C/C/C=C/CCCCC)CCNC(=O)C(N)CCC(=O)NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C46H83N5O5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-51(37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-35-48-45(55)41(47)33-34-43(52)50-42(40-57)46(56)49-39-44(53)54/h11-14,17-20,41-42,57H,3-10,15-16,21-40,47H2,1-2H3,(H,48,55)(H,49,56)(H,50,52)(H,53,54)/b13-11+,14-12+,19-17+,20-18+
InChIKeyDSJILTKDJLWLRZ-WVZYQCMWSA-N
MW818.27 g/mol
LogP8.97
Rot. Bonds40

About 2-[[2-[[4-amino-5-[2-[bis[(8E,11E)-heptadeca-8,11-dienyl]amino]ethylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid

2-[[2-[[4-amino-5-[2-[bis[(8E,11E)-heptadeca-8,11-dienyl]amino]ethylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 169173317) has the molecular formula C46H83N5O5S and a molecular weight of 818.27 g/mol. Its IUPAC name is 2-[[2-[[4-amino-5-[2-[bis[(8E,11E)-heptadeca-8,11-dienyl]amino]ethylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-5-[2-[bis[(8E,11E)-heptadeca-8,11-dienyl]amino]ethylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
PubChem CID169173317
Molecular FormulaC46H83N5O5S
Molecular Weight818.27 g/mol
Exact Mass817.61
IUPAC Name2-[[2-[[4-amino-5-[2-[bis[(8E,11E)-heptadeca-8,11-dienyl]amino]ethylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
SMILESCCCCC/C=C/C/C=C/CCCCCCCN(CCCCCCC/C=C/C/C=C/CCCCC)CCNC(=O)C(N)CCC(=O)NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C46H83N5O5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-51(37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-35-48-45(55)41(47)33-34-43(52)50-42(40-57)46(56)49-39-44(53)54/h11-14,17-20,41-42,57H,3-10,15-16,21-40,47H2,1-2H3,(H,48,55)(H,49,56)(H,50,52)(H,53,54)/b13-11+,14-12+,19-17+,20-18+
InChIKeyDSJILTKDJLWLRZ-WVZYQCMWSA-N
XLogP8.97
TPSA153.86 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.27
LogP ≤ 58.97
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[[4-amino-5-[2-[bis[(8E,11E)-heptadeca-8,11-dienyl]amino]ethylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-5-[[1-(carboxymethylamino)-3-[(9E,12E)-octadeca-9,12-dienoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 25258988
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 14128697
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639
2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 163263945
2-[[2-[[4-amino-5-(dipropylamino)oxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 156632030
CID 157487593
CID 157487593
bismuth tris((2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)
CID 10235501
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;λ2-plumbane
CID 173038882
CID 158170006
CID 158170006
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;formamide
CID 160843323
(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(E)-nonadec-9-enoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoic acid
CID 164609994
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;butanedioic acid
CID 172752058

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-5-[2-[bis[(8E,11E)-heptadeca-8,11-dienyl]amino]ethylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[4-amino-5-[2-[bis[(8E,11E)-heptadeca-8,11-dienyl]amino]ethylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid (CID 169173317) is 2-[[2-[[4-amino-5-[2-[bis[(8E,11E)-heptadeca-8,11-dienyl]amino]ethylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[4-amino-5-[2-[bis[(8E,11E)-heptadeca-8,11-dienyl]amino]ethylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[4-amino-5-[2-[bis[(8E,11E)-heptadeca-8,11-dienyl]amino]ethylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid is CCCCC/C=C/C/C=C/CCCCCCCN(CCCCCCC/C=C/C/C=C/CCCCC)CCNC(=O)C(N)CCC(=O)NC(CS)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-5-[2-[bis[(8E,11E)-heptadeca-8,11-dienyl]amino]ethylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?
The InChIKey is DSJILTKDJLWLRZ-WVZYQCMWSA-N. The full InChI is InChI=1S/C46H83N5O5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-51(37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-35-48-45(55)41(47)33-34-43(52)50-42(40-57)46(56)49-39-44(53)54/h11-14,17-20,41-42,57H,3-10,15-16,21-40,47H2,1-2H3,(H,48,55)(H,49,56)(H,50,52)(H,53,54)/b13-11+,14-12+,19-17+,20-18+.
What are the key properties of 2-[[2-[[4-amino-5-[2-[bis[(8E,11E)-heptadeca-8,11-dienyl]amino]ethylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?
2-[[2-[[4-amino-5-[2-[bis[(8E,11E)-heptadeca-8,11-dienyl]amino]ethylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 818.27 g/mol, XLogP of 8.97, 40 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-5-[2-[bis[(8E,11E)-heptadeca-8,11-dienyl]amino]ethylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 169173317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).