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

C42H75N5O14 — CID 121344437

IUPAC20-[[(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
SMILESO=CNCC(=O)N[C@@H](CC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C42H75N5O14/c48-33-43-32-39(52)47-35(42(57)58)31-38(51)45-24-18-26-60-28-30-61-29-27-59-25-17-23-44-36(49)22-21-34(41(55)56)46-37(50)19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20-40(53)54/h33-35H,1-32H2,(H,43,48)(H,44,49)(H,45,51)(H,46,50)(H,47,52)(H,53,54)(H,55,56)(H,57,58)/t34-,35-/m0/s1
InChIKeyFASNNRYOVNPLFN-PXLJZGITSA-N
MW874.08 g/mol
LogP3.21
Rot. Bonds45

About 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

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 (PubChem CID 121344437) has the molecular formula C42H75N5O14 and a molecular weight of 874.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20-[[(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
PubChem CID121344437
Molecular FormulaC42H75N5O14
Molecular Weight874.08 g/mol
Exact Mass873.53
IUPAC Name20-[[(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
SMILESO=CNCC(=O)N[C@@H](CC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C42H75N5O14/c48-33-43-32-39(52)47-35(42(57)58)31-38(51)45-24-18-26-60-28-30-61-29-27-59-25-17-23-44-36(49)22-21-34(41(55)56)46-37(50)19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20-40(53)54/h33-35H,1-32H2,(H,43,48)(H,44,49)(H,45,51)(H,46,50)(H,47,52)(H,53,54)(H,55,56)(H,57,58)/t34-,35-/m0/s1
InChIKeyFASNNRYOVNPLFN-PXLJZGITSA-N
XLogP3.21
TPSA285.09 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds45
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.08
LogP ≤ 53.21
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-[[(4S)-4-carboxy-4-[(2-formamidoacetyl)amino]butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 121344656
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)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 86674620
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=CNCC(=O)N[C@@H](CC(=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-[[(3S)-3-carboxy-3-[(2-formamidoacetyl)amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid?
The InChIKey is FASNNRYOVNPLFN-PXLJZGITSA-N. The full InChI is InChI=1S/C42H75N5O14/c48-33-43-32-39(52)47-35(42(57)58)31-38(51)45-24-18-26-60-28-30-61-29-27-59-25-17-23-44-36(49)22-21-34(41(55)56)46-37(50)19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20-40(53)54/h33-35H,1-32H2,(H,43,48)(H,44,49)(H,45,51)(H,46,50)(H,47,52)(H,53,54)(H,55,56)(H,57,58)/t34-,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 874.08 g/mol, XLogP of 3.21, 45 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-[[(3S)-3-carboxy-3-[(2-formamidoacetyl)amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 121344437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).