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

C43H71N7O17 — CID 144733383

IUPAC18-[[(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
SMILESCC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C43H71N7O17/c1-28(52)24-46-40(62)32(27-51)50-41(63)29(20-23-39(60)61)47-37(57)26-45-36(56)25-44-33(53)21-18-30(42(64)65)49-35(55)22-19-31(43(66)67)48-34(54)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-38(58)59/h29-32,51H,2-27H2,1H3,(H,44,53)(H,45,56)(H,46,62)(H,47,57)(H,48,54)(H,49,55)(H,50,63)(H,58,59)(H,60,61)(H,64,65)(H,66,67)/t29-,30-,31-,32-/m0/s1
InChIKeyAMRVSBXUFUPDNX-YDPTYEFTSA-N
MW958.07 g/mol
LogP-0.22
Rot. Bonds41

About 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

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 (PubChem CID 144733383) has the molecular formula C43H71N7O17 and a molecular weight of 958.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-[[(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
PubChem CID144733383
Molecular FormulaC43H71N7O17
Molecular Weight958.07 g/mol
Exact Mass957.49
IUPAC Name18-[[(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
SMILESCC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C43H71N7O17/c1-28(52)24-46-40(62)32(27-51)50-41(63)29(20-23-39(60)61)47-37(57)26-45-36(56)25-44-33(53)21-18-30(42(64)65)49-35(55)22-19-31(43(66)67)48-34(54)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-38(58)59/h29-32,51H,2-27H2,1H3,(H,44,53)(H,45,56)(H,46,62)(H,47,57)(H,48,54)(H,49,55)(H,50,63)(H,58,59)(H,60,61)(H,64,65)(H,66,67)/t29-,30-,31-,32-/m0/s1
InChIKeyAMRVSBXUFUPDNX-YDPTYEFTSA-N
XLogP-0.22
TPSA390.20 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds41
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.07
LogP ≤ 5-0.22
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
18-[[(2S)-5-[[2-[[(2S)-3-hydroxy-1-[[2-[[(2S)-3-hydroxy-1-[[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid;uranium
CID 157242960
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946725
16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 168851258
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18294510
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18252634
5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 170048209
18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138721343
(4S)-4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175859111

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is AMRVSBXUFUPDNX-YDPTYEFTSA-N. The full InChI is InChI=1S/C43H71N7O17/c1-28(52)24-46-40(62)32(27-51)50-41(63)29(20-23-39(60)61)47-37(57)26-45-36(56)25-44-33(53)21-18-30(42(64)65)49-35(55)22-19-31(43(66)67)48-34(54)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-38(58)59/h29-32,51H,2-27H2,1H3,(H,44,53)(H,45,56)(H,46,62)(H,47,57)(H,48,54)(H,49,55)(H,50,63)(H,58,59)(H,60,61)(H,64,65)(H,66,67)/t29-,30-,31-,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 958.07 g/mol, XLogP of -0.22, 41 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144733383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).