18-[[(1S)-1-carboxy-4-[2-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hydrazinyl]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C39H68N8O17 — CID 87294923

IUPAC18-[[(1S)-1-carboxy-4-[2-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hydrazinyl]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NN[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C39H68N8O17/c48-21-26(35(59)40-19-32(54)43-28(23-50)37(61)44-27(22-49)36(60)41-20-34(57)58)45-38(62)29(24-51)46-47-31(53)18-17-25(39(63)64)42-30(52)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-33(55)56/h25-29,46,48-51H,1-24H2,(H,40,59)(H,41,60)(H,42,52)(H,43,54)(H,44,61)(H,45,62)(H,47,53)(H,55,56)(H,57,58)(H,63,64)/t25-,26-,27-,28-,29-/m0/s1
InChIKeyDPBYYLABMGVXOX-ZIUUJSQJSA-N
MW921.01 g/mol
LogP-3.61
Rot. Bonds39

About 18-[[(1S)-1-carboxy-4-[2-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hydrazinyl]-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-1-carboxy-4-[2-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hydrazinyl]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 87294923) has the molecular formula C39H68N8O17 and a molecular weight of 921.01 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-[2-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hydrazinyl]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[(1S)-1-carboxy-4-[2-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hydrazinyl]-4-oxobutyl]amino]-18-oxooctadecanoic acid
PubChem CID87294923
Molecular FormulaC39H68N8O17
Molecular Weight921.01 g/mol
Exact Mass920.47
IUPAC Name18-[[(1S)-1-carboxy-4-[2-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hydrazinyl]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NN[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C39H68N8O17/c48-21-26(35(59)40-19-32(54)43-28(23-50)37(61)44-27(22-49)36(60)41-20-34(57)58)45-38(62)29(24-51)46-47-31(53)18-17-25(39(63)64)42-30(52)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-33(55)56/h25-29,46,48-51H,1-24H2,(H,40,59)(H,41,60)(H,42,52)(H,43,54)(H,44,61)(H,45,62)(H,47,53)(H,55,56)(H,57,58)(H,63,64)/t25-,26-,27-,28-,29-/m0/s1
InChIKeyDPBYYLABMGVXOX-ZIUUJSQJSA-N
XLogP-3.61
TPSA408.55 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds39
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.01
LogP ≤ 5-3.61
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 18-[[(1S)-1-carboxy-4-[2-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hydrazinyl]-4-oxobutyl]amino]-18-oxooctadecanoic acid with MolForge

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Related Compounds

18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[2-[[2-[[(2S)-4-carboxy-1-[[(2S)-3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 144733383
14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 123780808
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 166930578
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 129026855
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18252634
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18294510
20-[[(1S)-4-[[(1S)-4-[[(1S)-4-[[(1S)-4-[2-[(1S)-5-amino-1-carboxypentyl]hydrazinyl]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 87646960
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18479863
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18243599
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 14128697
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-4-[2-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hydrazinyl]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[(1S)-1-carboxy-4-[2-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hydrazinyl]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 87294923) is 18-[[(1S)-1-carboxy-4-[2-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hydrazinyl]-4-oxobutyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[(1S)-1-carboxy-4-[2-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hydrazinyl]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[(1S)-1-carboxy-4-[2-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hydrazinyl]-4-oxobutyl]amino]-18-oxooctadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NN[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of 18-[[(1S)-1-carboxy-4-[2-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hydrazinyl]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The InChIKey is DPBYYLABMGVXOX-ZIUUJSQJSA-N. The full InChI is InChI=1S/C39H68N8O17/c48-21-26(35(59)40-19-32(54)43-28(23-50)37(61)44-27(22-49)36(60)41-20-34(57)58)45-38(62)29(24-51)46-47-31(53)18-17-25(39(63)64)42-30(52)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-33(55)56/h25-29,46,48-51H,1-24H2,(H,40,59)(H,41,60)(H,42,52)(H,43,54)(H,44,61)(H,45,62)(H,47,53)(H,55,56)(H,57,58)(H,63,64)/t25-,26-,27-,28-,29-/m0/s1.
What are the key properties of 18-[[(1S)-1-carboxy-4-[2-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hydrazinyl]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
18-[[(1S)-1-carboxy-4-[2-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hydrazinyl]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 921.01 g/mol, XLogP of -3.61, 39 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[(1S)-1-carboxy-4-[2-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hydrazinyl]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 87294923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).