20-[[4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid

C49H83N5O16 — CID 90832014

IUPAC20-[[4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)On2c(O)ccc2O)C(=O)O)CC1
InChIInChI=1S/C49H83N5O16/c55-41(17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-46(60)61)52-35-38-19-21-39(22-20-38)48(63)53-40(49(64)65)23-24-42(56)50-27-29-66-31-33-68-36-43(57)51-28-30-67-32-34-69-37-47(62)70-54-44(58)25-26-45(54)59/h25-26,38-40,58-59H,1-24,27-37H2,(H,50,56)(H,51,57)(H,52,55)(H,53,63)(H,60,61)(H,64,65)/t38?,39?,40-/m0/s1
InChIKeyMQRSVQBCDYXFSX-FFXSEXPZSA-N
MW998.22 g/mol
LogP4.53
Rot. Bonds44

About 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid

20-[[4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid (PubChem CID 90832014) has the molecular formula C49H83N5O16 and a molecular weight of 998.22 g/mol. Its IUPAC name is 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid.

Molecular Properties

Compound Name20-[[4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
PubChem CID90832014
Molecular FormulaC49H83N5O16
Molecular Weight998.22 g/mol
Exact Mass997.58
IUPAC Name20-[[4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)On2c(O)ccc2O)C(=O)O)CC1
InChIInChI=1S/C49H83N5O16/c55-41(17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-46(60)61)52-35-38-19-21-39(22-20-38)48(63)53-40(49(64)65)23-24-42(56)50-27-29-66-31-33-68-36-43(57)51-28-30-67-32-34-69-37-47(62)70-54-44(58)25-26-45(54)59/h25-26,38-40,58-59H,1-24,27-37H2,(H,50,56)(H,51,57)(H,52,55)(H,53,63)(H,60,61)(H,64,65)/t38?,39?,40-/m0/s1
InChIKeyMQRSVQBCDYXFSX-FFXSEXPZSA-N
XLogP4.53
TPSA299.61 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds44
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.22
LogP ≤ 54.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?
The IUPAC name of 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid (CID 90832014) is 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid.
What is the SMILES notation for 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?
The canonical SMILES for 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)On2c(O)ccc2O)C(=O)O)CC1.
What is the InChIKey of 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?
The InChIKey is MQRSVQBCDYXFSX-FFXSEXPZSA-N. The full InChI is InChI=1S/C49H83N5O16/c55-41(17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-46(60)61)52-35-38-19-21-39(22-20-38)48(63)53-40(49(64)65)23-24-42(56)50-27-29-66-31-33-68-36-43(57)51-28-30-67-32-34-69-37-47(62)70-54-44(58)25-26-45(54)59/h25-26,38-40,58-59H,1-24,27-37H2,(H,50,56)(H,51,57)(H,52,55)(H,53,63)(H,60,61)(H,64,65)/t38?,39?,40-/m0/s1.
What are the key properties of 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?
20-[[4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid has a molecular weight of 998.22 g/mol, XLogP of 4.53, 44 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid is sourced from PubChem (CID 90832014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).