20-[[(1S)-1-carboxy-4-[3-[2-[2-[3-[[(4S)-4-carboxy-4-[(2-formamidoacetyl)amino]butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid

C43H77N5O14 — CID 121344656

IUPAC20-[[(1S)-1-carboxy-4-[3-[2-[2-[3-[[(4S)-4-carboxy-4-[(2-formamidoacetyl)amino]butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
SMILESO=CNCC(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C43H77N5O14/c49-34-44-33-40(53)48-36(43(58)59)22-24-38(51)46-26-18-28-61-30-32-62-31-29-60-27-17-25-45-37(50)23-21-35(42(56)57)47-39(52)19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20-41(54)55/h34-36H,1-33H2,(H,44,49)(H,45,50)(H,46,51)(H,47,52)(H,48,53)(H,54,55)(H,56,57)(H,58,59)/t35-,36-/m0/s1
InChIKeyYEWJHRNHCVRUPG-ZPGRZCPFSA-N
MW888.11 g/mol
LogP3.60
Rot. Bonds46

About 20-[[(1S)-1-carboxy-4-[3-[2-[2-[3-[[(4S)-4-carboxy-4-[(2-formamidoacetyl)amino]butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid

20-[[(1S)-1-carboxy-4-[3-[2-[2-[3-[[(4S)-4-carboxy-4-[(2-formamidoacetyl)amino]butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid (PubChem CID 121344656) has the molecular formula C43H77N5O14 and a molecular weight of 888.11 g/mol. Its IUPAC name is 20-[[(1S)-1-carboxy-4-[3-[2-[2-[3-[[(4S)-4-carboxy-4-[(2-formamidoacetyl)amino]butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid.

Molecular Properties

Compound Name20-[[(1S)-1-carboxy-4-[3-[2-[2-[3-[[(4S)-4-carboxy-4-[(2-formamidoacetyl)amino]butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
PubChem CID121344656
Molecular FormulaC43H77N5O14
Molecular Weight888.11 g/mol
Exact Mass887.55
IUPAC Name20-[[(1S)-1-carboxy-4-[3-[2-[2-[3-[[(4S)-4-carboxy-4-[(2-formamidoacetyl)amino]butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
SMILESO=CNCC(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C43H77N5O14/c49-34-44-33-40(53)48-36(43(58)59)22-24-38(51)46-26-18-28-61-30-32-62-31-29-60-27-17-25-45-37(50)23-21-35(42(56)57)47-39(52)19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20-41(54)55/h34-36H,1-33H2,(H,44,49)(H,45,50)(H,46,51)(H,47,52)(H,48,53)(H,54,55)(H,56,57)(H,58,59)/t35-,36-/m0/s1
InChIKeyYEWJHRNHCVRUPG-ZPGRZCPFSA-N
XLogP3.60
TPSA285.09 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds46
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.11
LogP ≤ 53.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

20-[[(1S)-1-carboxy-4-[3-[2-[2-[3-[[(3S)-3-carboxy-3-[(2-formamidoacetyl)amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 121344437
8-[3-[4-[3-[[4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid
CID 173042573
10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid
CID 59476985
16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid
CID 123888203
8-[3-[4-[3-[[4-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid
CID 152763426
10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid
CID 173088975
22-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 175629843
18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-(carboxymethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123467079
18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
CID 88946767
18-[[1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
CID 118267227
(2S)-2-(hexadecanoylamino)-5-[3-[2-[2-[3-[(5-methyl-4-oxohexanoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 118581132
14-[[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 123378010

Frequently Asked Questions

What is the IUPAC name of 20-[[(1S)-1-carboxy-4-[3-[2-[2-[3-[[(4S)-4-carboxy-4-[(2-formamidoacetyl)amino]butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid?
The IUPAC name of 20-[[(1S)-1-carboxy-4-[3-[2-[2-[3-[[(4S)-4-carboxy-4-[(2-formamidoacetyl)amino]butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid (CID 121344656) is 20-[[(1S)-1-carboxy-4-[3-[2-[2-[3-[[(4S)-4-carboxy-4-[(2-formamidoacetyl)amino]butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid.
What is the SMILES notation for 20-[[(1S)-1-carboxy-4-[3-[2-[2-[3-[[(4S)-4-carboxy-4-[(2-formamidoacetyl)amino]butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid?
The canonical SMILES for 20-[[(1S)-1-carboxy-4-[3-[2-[2-[3-[[(4S)-4-carboxy-4-[(2-formamidoacetyl)amino]butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid is O=CNCC(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 20-[[(1S)-1-carboxy-4-[3-[2-[2-[3-[[(4S)-4-carboxy-4-[(2-formamidoacetyl)amino]butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid?
The InChIKey is YEWJHRNHCVRUPG-ZPGRZCPFSA-N. The full InChI is InChI=1S/C43H77N5O14/c49-34-44-33-40(53)48-36(43(58)59)22-24-38(51)46-26-18-28-61-30-32-62-31-29-60-27-17-25-45-37(50)23-21-35(42(56)57)47-39(52)19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20-41(54)55/h34-36H,1-33H2,(H,44,49)(H,45,50)(H,46,51)(H,47,52)(H,48,53)(H,54,55)(H,56,57)(H,58,59)/t35-,36-/m0/s1.
What are the key properties of 20-[[(1S)-1-carboxy-4-[3-[2-[2-[3-[[(4S)-4-carboxy-4-[(2-formamidoacetyl)amino]butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid?
20-[[(1S)-1-carboxy-4-[3-[2-[2-[3-[[(4S)-4-carboxy-4-[(2-formamidoacetyl)amino]butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid has a molecular weight of 888.11 g/mol, XLogP of 3.60, 46 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[[(1S)-1-carboxy-4-[3-[2-[2-[3-[[(4S)-4-carboxy-4-[(2-formamidoacetyl)amino]butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 121344656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).