20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid

C40H68N4O12 — CID 170095541

IUPAC20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)NC(CCC(=O)N[C@@H](CCC(=O)NCC(=O)O)C(=O)O)C(=O)O)CC1
InChIInChI=1S/C40H68N4O12/c45-33(17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-36(48)49)41-27-29-19-21-30(22-20-29)38(52)44-32(40(55)56)24-26-35(47)43-31(39(53)54)23-25-34(46)42-28-37(50)51/h29-32H,1-28H2,(H,41,45)(H,42,46)(H,43,47)(H,44,52)(H,48,49)(H,50,51)(H,53,54)(H,55,56)/t29?,30?,31-,32?/m0/s1
InChIKeyUJEHEQIMPBEPND-UHKXVHSYSA-N
MW797.00 g/mol
LogP4.92
Rot. Bonds34

About 20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid

20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid (PubChem CID 170095541) has the molecular formula C40H68N4O12 and a molecular weight of 797.00 g/mol. Its IUPAC name is 20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid.

Molecular Properties

Compound Name20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
PubChem CID170095541
Molecular FormulaC40H68N4O12
Molecular Weight797.00 g/mol
Exact Mass796.48
IUPAC Name20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)NC(CCC(=O)N[C@@H](CCC(=O)NCC(=O)O)C(=O)O)C(=O)O)CC1
InChIInChI=1S/C40H68N4O12/c45-33(17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-36(48)49)41-27-29-19-21-30(22-20-29)38(52)44-32(40(55)56)24-26-35(47)43-31(39(53)54)23-25-34(46)42-28-37(50)51/h29-32H,1-28H2,(H,41,45)(H,42,46)(H,43,47)(H,44,52)(H,48,49)(H,50,51)(H,53,54)(H,55,56)/t29?,30?,31-,32?/m0/s1
InChIKeyUJEHEQIMPBEPND-UHKXVHSYSA-N
XLogP4.92
TPSA265.60 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.00
LogP ≤ 54.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid with MolForge

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Related Compounds

(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(20-hydroxyicosanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 153356694
14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 123780808
5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 170097537
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 166930578
20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 122550514
20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 148996235
5-[[4-(1-carboxypropylcarbamoyl)cyclohexyl]methylamino]-5-oxopentanoic acid
CID 90455587
CID 174004945
CID 174004945
5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid
CID 130355035
2-[[1-carboxy-4-[[4-[8-(methylamino)-8-oxooctanoyl]cyclohexyl]methylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 161415506
20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 58502944
16-[[4-[[(1S)-4-[2-[2-[2-[2-[(2-amino-4-bromo-3-oxobutan-2-yl)amino]-2-oxoethoxy]ethylamino]-2-oxoethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-16-oxohexadecanoic acid
CID 175185092

Frequently Asked Questions

What is the IUPAC name of 20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?
The IUPAC name of 20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid (CID 170095541) is 20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid.
What is the SMILES notation for 20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?
The canonical SMILES for 20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)NC(CCC(=O)N[C@@H](CCC(=O)NCC(=O)O)C(=O)O)C(=O)O)CC1.
What is the InChIKey of 20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?
The InChIKey is UJEHEQIMPBEPND-UHKXVHSYSA-N. The full InChI is InChI=1S/C40H68N4O12/c45-33(17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-36(48)49)41-27-29-19-21-30(22-20-29)38(52)44-32(40(55)56)24-26-35(47)43-31(39(53)54)23-25-34(46)42-28-37(50)51/h29-32H,1-28H2,(H,41,45)(H,42,46)(H,43,47)(H,44,52)(H,48,49)(H,50,51)(H,53,54)(H,55,56)/t29?,30?,31-,32?/m0/s1.
What are the key properties of 20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?
20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid has a molecular weight of 797.00 g/mol, XLogP of 4.92, 34 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid is sourced from PubChem (CID 170095541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).