(2S)-5-[2-[2-[2-[2-[2-[2-[5-(methylamino)hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(17-sulfanylheptadec-1-en-2-ylamino)pentanoic acid

C41H79N5O9S — CID 144843685

IUPAC(2S)-5-[2-[2-[2-[2-[2-[2-[5-(methylamino)hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(17-sulfanylheptadec-1-en-2-ylamino)pentanoic acid
SMILESC=C(CCCCCCCCCCCCCCCS)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(C)NC)C(=O)O
InChIInChI=1S/C41H79N5O9S/c1-35(42-3)19-16-17-23-43-39(48)33-54-30-29-53-27-25-45-40(49)34-55-31-28-52-26-24-44-38(47)22-21-37(41(50)51)46-36(2)20-15-13-11-9-7-5-4-6-8-10-12-14-18-32-56/h35,37,42,46,56H,2,4-34H2,1,3H3,(H,43,48)(H,44,47)(H,45,49)(H,50,51)/t35?,37-/m0/s1
InChIKeyBHZBEJKJCUXBAJ-CUZORIIUSA-N
MW818.18 g/mol
LogP4.91
Rot. Bonds43

About (2S)-5-[2-[2-[2-[2-[2-[2-[5-(methylamino)hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(17-sulfanylheptadec-1-en-2-ylamino)pentanoic acid

(2S)-5-[2-[2-[2-[2-[2-[2-[5-(methylamino)hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(17-sulfanylheptadec-1-en-2-ylamino)pentanoic acid (PubChem CID 144843685) has the molecular formula C41H79N5O9S and a molecular weight of 818.18 g/mol. Its IUPAC name is (2S)-5-[2-[2-[2-[2-[2-[2-[5-(methylamino)hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(17-sulfanylheptadec-1-en-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[2-[2-[2-[2-[2-[2-[5-(methylamino)hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(17-sulfanylheptadec-1-en-2-ylamino)pentanoic acid
PubChem CID144843685
Molecular FormulaC41H79N5O9S
Molecular Weight818.18 g/mol
Exact Mass817.56
IUPAC Name(2S)-5-[2-[2-[2-[2-[2-[2-[5-(methylamino)hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(17-sulfanylheptadec-1-en-2-ylamino)pentanoic acid
SMILESC=C(CCCCCCCCCCCCCCCS)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(C)NC)C(=O)O
InChIInChI=1S/C41H79N5O9S/c1-35(42-3)19-16-17-23-43-39(48)33-54-30-29-53-27-25-45-40(49)34-55-31-28-52-26-24-44-38(47)22-21-37(41(50)51)46-36(2)20-15-13-11-9-7-5-4-6-8-10-12-14-18-32-56/h35,37,42,46,56H,2,4-34H2,1,3H3,(H,43,48)(H,44,47)(H,45,49)(H,50,51)/t35?,37-/m0/s1
InChIKeyBHZBEJKJCUXBAJ-CUZORIIUSA-N
XLogP4.91
TPSA185.58 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.18
LogP ≤ 54.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-5-[2-[2-[2-[2-[2-[2-[5-(methylamino)hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(17-sulfanylheptadec-1-en-2-ylamino)pentanoic acid with MolForge

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Related Compounds

18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123869942
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 138545383
18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387650
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 134184358
2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 145263476
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-6-methoxy-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 171750582
5-[2-[2-[2-[2-[2-[2-[[1-carboxy-5-(propanoylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoic acid
CID 88913068
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 145132764
16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118011431
2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 143864318
18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118011466
5-oxo-5-[2-[2-[2-oxo-2-[5-(sulfanylamino)hexylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid
CID 143632842

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-[2-[2-[2-[2-[2-[5-(methylamino)hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(17-sulfanylheptadec-1-en-2-ylamino)pentanoic acid?
The IUPAC name of (2S)-5-[2-[2-[2-[2-[2-[2-[5-(methylamino)hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(17-sulfanylheptadec-1-en-2-ylamino)pentanoic acid (CID 144843685) is (2S)-5-[2-[2-[2-[2-[2-[2-[5-(methylamino)hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(17-sulfanylheptadec-1-en-2-ylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-[2-[2-[2-[2-[2-[2-[5-(methylamino)hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(17-sulfanylheptadec-1-en-2-ylamino)pentanoic acid?
The canonical SMILES for (2S)-5-[2-[2-[2-[2-[2-[2-[5-(methylamino)hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(17-sulfanylheptadec-1-en-2-ylamino)pentanoic acid is C=C(CCCCCCCCCCCCCCCS)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(C)NC)C(=O)O.
What is the InChIKey of (2S)-5-[2-[2-[2-[2-[2-[2-[5-(methylamino)hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(17-sulfanylheptadec-1-en-2-ylamino)pentanoic acid?
The InChIKey is BHZBEJKJCUXBAJ-CUZORIIUSA-N. The full InChI is InChI=1S/C41H79N5O9S/c1-35(42-3)19-16-17-23-43-39(48)33-54-30-29-53-27-25-45-40(49)34-55-31-28-52-26-24-44-38(47)22-21-37(41(50)51)46-36(2)20-15-13-11-9-7-5-4-6-8-10-12-14-18-32-56/h35,37,42,46,56H,2,4-34H2,1,3H3,(H,43,48)(H,44,47)(H,45,49)(H,50,51)/t35?,37-/m0/s1.
What are the key properties of (2S)-5-[2-[2-[2-[2-[2-[2-[5-(methylamino)hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(17-sulfanylheptadec-1-en-2-ylamino)pentanoic acid?
(2S)-5-[2-[2-[2-[2-[2-[2-[5-(methylamino)hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(17-sulfanylheptadec-1-en-2-ylamino)pentanoic acid has a molecular weight of 818.18 g/mol, XLogP of 4.91, 43 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[2-[2-[2-[2-[2-[2-[5-(methylamino)hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(17-sulfanylheptadec-1-en-2-ylamino)pentanoic acid is sourced from PubChem (CID 144843685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).