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

C46H79N7O17 — CID 87646960

IUPAC20-[[(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
SMILESNCCCC[C@H](NNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C46H79N7O17/c47-30-18-17-19-35(46(69)70)52-53-40(58)29-25-34(45(67)68)51-39(57)28-24-33(44(65)66)50-38(56)27-23-32(43(63)64)49-37(55)26-22-31(42(61)62)48-36(54)20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-41(59)60/h31-35,52H,1-30,47H2,(H,48,54)(H,49,55)(H,50,56)(H,51,57)(H,53,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)/t31-,32-,33-,34-,35-/m0/s1
InChIKeyFVNNRFRLPCKIKO-ZZTWKDBPSA-N
MW1002.17 g/mol
LogP2.69
Rot. Bonds46

About 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

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 (PubChem CID 87646960) has the molecular formula C46H79N7O17 and a molecular weight of 1002.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20-[[(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
PubChem CID87646960
Molecular FormulaC46H79N7O17
Molecular Weight1002.17 g/mol
Exact Mass1001.55
IUPAC Name20-[[(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
SMILESNCCCC[C@H](NNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C46H79N7O17/c47-30-18-17-19-35(46(69)70)52-53-40(58)29-25-34(45(67)68)51-39(57)28-24-33(44(65)66)50-38(56)27-23-32(43(63)64)49-37(55)26-22-31(42(61)62)48-36(54)20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-41(59)60/h31-35,52H,1-30,47H2,(H,48,54)(H,49,55)(H,50,56)(H,51,57)(H,53,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)/t31-,32-,33-,34-,35-/m0/s1
InChIKeyFVNNRFRLPCKIKO-ZZTWKDBPSA-N
XLogP2.69
TPSA407.35 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds46
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.17
LogP ≤ 52.69
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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8-[(4-amino-1-carboxybutyl)amino]-8-oxooctanoic acid
CID 118550134
8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid
CID 118550149
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
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6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 153337469
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
20-[[(1S)-4-[[(3S)-1-amino-5-carboxy-2-oxopentan-3-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 122549492
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
(2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid
CID 155319942

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCCC[C@H](NNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is FVNNRFRLPCKIKO-ZZTWKDBPSA-N. The full InChI is InChI=1S/C46H79N7O17/c47-30-18-17-19-35(46(69)70)52-53-40(58)29-25-34(45(67)68)51-39(57)28-24-33(44(65)66)50-38(56)27-23-32(43(63)64)49-37(55)26-22-31(42(61)62)48-36(54)20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-41(59)60/h31-35,52H,1-30,47H2,(H,48,54)(H,49,55)(H,50,56)(H,51,57)(H,53,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)/t31-,32-,33-,34-,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1002.17 g/mol, XLogP of 2.69, 46 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87646960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).