(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

C46H80N4O12 — CID 153356694

IUPAC(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
SMILESCC(C)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCCO)CC1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C46H80N4O12/c1-33(2)39(52)28-25-36(44(57)58)48-41(54)29-26-37(45(59)60)49-42(55)30-27-38(46(61)62)50-43(56)35-23-21-34(22-24-35)32-47-40(53)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-31-51/h33-38,51H,3-32H2,1-2H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)(H,57,58)(H,59,60)(H,61,62)/t34?,35?,36-,37-,38-/m0/s1
InChIKeyDLTWQNKYCQEPOU-ZXYHKWHWSA-N
MW881.16 g/mol
LogP6.20
Rot. Bonds38

About (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

(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 (PubChem CID 153356694) has the molecular formula C46H80N4O12 and a molecular weight of 881.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153356694
Molecular FormulaC46H80N4O12
Molecular Weight881.16 g/mol
Exact Mass880.58
IUPAC Name(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
SMILESCC(C)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCCO)CC1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C46H80N4O12/c1-33(2)39(52)28-25-36(44(57)58)48-41(54)29-26-37(45(59)60)49-42(55)30-27-38(46(61)62)50-43(56)35-23-21-34(22-24-35)32-47-40(53)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-31-51/h33-38,51H,3-32H2,1-2H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)(H,57,58)(H,59,60)(H,61,62)/t34?,35?,36-,37-,38-/m0/s1
InChIKeyDLTWQNKYCQEPOU-ZXYHKWHWSA-N
XLogP6.20
TPSA265.60 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.16
LogP ≤ 56.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 170095541
5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 170097537
20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 122550514
5-[[4-(1-carboxypropylcarbamoyl)cyclohexyl]methylamino]-5-oxopentanoic acid
CID 90455587
(2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 137425847
2-[[1-carboxy-4-[[4-[8-(methylamino)-8-oxooctanoyl]cyclohexyl]methylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 161415506
5-[[4-(acetylcarbamoyl)cyclohexyl]methylamino]-2-(hydroxycarbamoylamino)-5-oxopentanoic acid
CID 139562161
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
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 146551121
CID 174004945
CID 174004945
5-[(2-methylpropan-2-yl)oxy]-4-[[4-[[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid
CID 152753973
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCCO)CC1)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is DLTWQNKYCQEPOU-ZXYHKWHWSA-N. The full InChI is InChI=1S/C46H80N4O12/c1-33(2)39(52)28-25-36(44(57)58)48-41(54)29-26-37(45(59)60)49-42(55)30-27-38(46(61)62)50-43(56)35-23-21-34(22-24-35)32-47-40(53)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-31-51/h33-38,51H,3-32H2,1-2H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)(H,57,58)(H,59,60)(H,61,62)/t34?,35?,36-,37-,38-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 881.16 g/mol, XLogP of 6.20, 38 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153356694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).