2-[[4-[4-[[3-[[3-[4-(1,3-dicarboxypropylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]-5-[2-[6-(methylideneamino)hexanoylamino]ethoxy]benzoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]amino]pentanedioic acid

C49H78N6O16 — CID 138744680

IUPAC2-[[4-[4-[[3-[[3-[4-(1,3-dicarboxypropylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]-5-[2-[6-(methylideneamino)hexanoylamino]ethoxy]benzoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]amino]pentanedioic acid
SMILESC=NCCCCCC(=O)NCCOc1cc(C(=O)NCCC(C)(C)OCCC(C)(C)C(=O)NC(CCC(=O)O)C(=O)O)cc(C(=O)NCCC(C)(C)OCCC(C)(C)C(=O)NC(CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C49H78N6O16/c1-46(2,44(67)54-35(42(63)64)14-16-38(57)58)20-26-70-48(5,6)18-23-52-40(61)32-29-33(31-34(30-32)69-28-25-51-37(56)13-11-10-12-22-50-9)41(62)53-24-19-49(7,8)71-27-21-47(3,4)45(68)55-36(43(65)66)15-17-39(59)60/h29-31,35-36H,9-28H2,1-8H3,(H,51,56)(H,52,61)(H,53,62)(H,54,67)(H,55,68)(H,57,58)(H,59,60)(H,63,64)(H,65,66)
InChIKeyYRMSVLZSDBJXOD-UHFFFAOYSA-N
MW1007.19 g/mol
LogP3.97
Rot. Bonds38

About 2-[[4-[4-[[3-[[3-[4-(1,3-dicarboxypropylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]-5-[2-[6-(methylideneamino)hexanoylamino]ethoxy]benzoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]amino]pentanedioic acid

2-[[4-[4-[[3-[[3-[4-(1,3-dicarboxypropylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]-5-[2-[6-(methylideneamino)hexanoylamino]ethoxy]benzoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]amino]pentanedioic acid (PubChem CID 138744680) has the molecular formula C49H78N6O16 and a molecular weight of 1007.19 g/mol. Its IUPAC name is 2-[[4-[4-[[3-[[3-[4-(1,3-dicarboxypropylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]-5-[2-[6-(methylideneamino)hexanoylamino]ethoxy]benzoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[4-[[3-[[3-[4-(1,3-dicarboxypropylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]-5-[2-[6-(methylideneamino)hexanoylamino]ethoxy]benzoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]amino]pentanedioic acid
PubChem CID138744680
Molecular FormulaC49H78N6O16
Molecular Weight1007.19 g/mol
Exact Mass1006.55
IUPAC Name2-[[4-[4-[[3-[[3-[4-(1,3-dicarboxypropylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]-5-[2-[6-(methylideneamino)hexanoylamino]ethoxy]benzoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]amino]pentanedioic acid
SMILESC=NCCCCCC(=O)NCCOc1cc(C(=O)NCCC(C)(C)OCCC(C)(C)C(=O)NC(CCC(=O)O)C(=O)O)cc(C(=O)NCCC(C)(C)OCCC(C)(C)C(=O)NC(CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C49H78N6O16/c1-46(2,44(67)54-35(42(63)64)14-16-38(57)58)20-26-70-48(5,6)18-23-52-40(61)32-29-33(31-34(30-32)69-28-25-51-37(56)13-11-10-12-22-50-9)41(62)53-24-19-49(7,8)71-27-21-47(3,4)45(68)55-36(43(65)66)15-17-39(59)60/h29-31,35-36H,9-28H2,1-8H3,(H,51,56)(H,52,61)(H,53,62)(H,54,67)(H,55,68)(H,57,58)(H,59,60)(H,63,64)(H,65,66)
InChIKeyYRMSVLZSDBJXOD-UHFFFAOYSA-N
XLogP3.97
TPSA334.75 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds38
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.19
LogP ≤ 53.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[4-[4-[[3-[[3-[4-(1,3-dicarboxypropylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]-5-[2-[6-(methylideneamino)hexanoylamino]ethoxy]benzoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-[[3-(1,3-dicarboxypropylamino)-3-oxopropyl]carbamoyl]phenyl]methylamino]propanoylamino]pentanedioic acid
CID 167032952
5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid
CID 88944643
18-[[1-carboxy-4-(2-methoxyethylamino)-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 59576346
tert-butyl N-[2-[3,5-bis[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate
CID 168852518
tert-butyl N-[2-[3-[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]-5-[3-[2-(hexadecanoylamino)ethoxy]propylcarbamoyl]phenoxy]ethyl]carbamate
CID 170018173
2-[3-[2-[2-[2-[2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
CID 91282853
5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid
CID 155574337
2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid
CID 176958655
(2S)-2-[[(1S)-1-carboxy-5-[[7-[4-(2-hydroxy-2-methylcyclopropanecarbonyl)oxy-3,3,4-trimethylpentoxy]-7-methyloctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 146510771
20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 118267209
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
22-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 175629843

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[[3-[[3-[4-(1,3-dicarboxypropylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]-5-[2-[6-(methylideneamino)hexanoylamino]ethoxy]benzoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[4-[[3-[[3-[4-(1,3-dicarboxypropylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]-5-[2-[6-(methylideneamino)hexanoylamino]ethoxy]benzoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]amino]pentanedioic acid (CID 138744680) is 2-[[4-[4-[[3-[[3-[4-(1,3-dicarboxypropylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]-5-[2-[6-(methylideneamino)hexanoylamino]ethoxy]benzoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[4-[[3-[[3-[4-(1,3-dicarboxypropylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]-5-[2-[6-(methylideneamino)hexanoylamino]ethoxy]benzoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[4-[[3-[[3-[4-(1,3-dicarboxypropylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]-5-[2-[6-(methylideneamino)hexanoylamino]ethoxy]benzoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]amino]pentanedioic acid is C=NCCCCCC(=O)NCCOc1cc(C(=O)NCCC(C)(C)OCCC(C)(C)C(=O)NC(CCC(=O)O)C(=O)O)cc(C(=O)NCCC(C)(C)OCCC(C)(C)C(=O)NC(CCC(=O)O)C(=O)O)c1.
What is the InChIKey of 2-[[4-[4-[[3-[[3-[4-(1,3-dicarboxypropylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]-5-[2-[6-(methylideneamino)hexanoylamino]ethoxy]benzoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]amino]pentanedioic acid?
The InChIKey is YRMSVLZSDBJXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H78N6O16/c1-46(2,44(67)54-35(42(63)64)14-16-38(57)58)20-26-70-48(5,6)18-23-52-40(61)32-29-33(31-34(30-32)69-28-25-51-37(56)13-11-10-12-22-50-9)41(62)53-24-19-49(7,8)71-27-21-47(3,4)45(68)55-36(43(65)66)15-17-39(59)60/h29-31,35-36H,9-28H2,1-8H3,(H,51,56)(H,52,61)(H,53,62)(H,54,67)(H,55,68)(H,57,58)(H,59,60)(H,63,64)(H,65,66).
What are the key properties of 2-[[4-[4-[[3-[[3-[4-(1,3-dicarboxypropylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]-5-[2-[6-(methylideneamino)hexanoylamino]ethoxy]benzoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]amino]pentanedioic acid?
2-[[4-[4-[[3-[[3-[4-(1,3-dicarboxypropylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]-5-[2-[6-(methylideneamino)hexanoylamino]ethoxy]benzoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]amino]pentanedioic acid has a molecular weight of 1007.19 g/mol, XLogP of 3.97, 38 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[[3-[[3-[4-(1,3-dicarboxypropylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]-5-[2-[6-(methylideneamino)hexanoylamino]ethoxy]benzoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 138744680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).