(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid

C54H96N4O15 — CID 149432364

IUPAC(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C54H96N4O15/c1-51(2,3)70-46(64)30-26-24-22-20-18-16-14-13-15-17-19-21-23-25-29-42(59)57-40(49(68)72-53(7,8)9)28-27-37-55-39(48(67)71-52(4,5)6)31-34-44(61)58-41(50(69)73-54(10,11)12)32-35-43(60)56-38(47(65)66)33-36-45(62)63/h38-41,55H,13-37H2,1-12H3,(H,56,60)(H,57,59)(H,58,61)(H,62,63)(H,65,66)/t38-,39-,40-,41-/m0/s1
InChIKeyTYFFSFFALHFDTM-MFDNGWNGSA-N
MW1041.37 g/mol
LogP8.30
Rot. Bonds38

About (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid

(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (PubChem CID 149432364) has the molecular formula C54H96N4O15 and a molecular weight of 1041.37 g/mol. Its IUPAC name is (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
PubChem CID149432364
Molecular FormulaC54H96N4O15
Molecular Weight1041.37 g/mol
Exact Mass1040.69
IUPAC Name(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C54H96N4O15/c1-51(2,3)70-46(64)30-26-24-22-20-18-16-14-13-15-17-19-21-23-25-29-42(59)57-40(49(68)72-53(7,8)9)28-27-37-55-39(48(67)71-52(4,5)6)31-34-44(61)58-41(50(69)73-54(10,11)12)32-35-43(60)56-38(47(65)66)33-36-45(62)63/h38-41,55H,13-37H2,1-12H3,(H,56,60)(H,57,59)(H,58,61)(H,62,63)(H,65,66)/t38-,39-,40-,41-/m0/s1
InChIKeyTYFFSFFALHFDTM-MFDNGWNGSA-N
XLogP8.30
TPSA279.13 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001041.37
LogP ≤ 58.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 174631288
(2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid
CID 121333040
2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 141377961
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid
CID 121333070
tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
CID 135285219
(2S)-2-amino-6-[6-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid
CID 177135848
2-[3-[2-[2-[2-[2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
CID 91282853
4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid
CID 135285190
tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
CID 156645997
2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid
CID 155253256
2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 175122943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (CID 149432364) is (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
The InChIKey is TYFFSFFALHFDTM-MFDNGWNGSA-N. The full InChI is InChI=1S/C54H96N4O15/c1-51(2,3)70-46(64)30-26-24-22-20-18-16-14-13-15-17-19-21-23-25-29-42(59)57-40(49(68)72-53(7,8)9)28-27-37-55-39(48(67)71-52(4,5)6)31-34-44(61)58-41(50(69)73-54(10,11)12)32-35-43(60)56-38(47(65)66)33-36-45(62)63/h38-41,55H,13-37H2,1-12H3,(H,56,60)(H,57,59)(H,58,61)(H,62,63)(H,65,66)/t38-,39-,40-,41-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid has a molecular weight of 1041.37 g/mol, XLogP of 8.30, 38 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 149432364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).