7-[[4-[[4-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid

C29H52N4O8 — CID 138719638

IUPAC7-[[4-[[4-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid
SMILESCC(C)(CC(=O)O)CC(C)(C)CC(=O)NCC1CCC(C(=O)NCCCC(=O)NCCOCCOCC(N)=O)CC1
InChIInChI=1S/C29H52N4O8/c1-28(2,20-29(3,4)17-26(37)38)16-25(36)33-18-21-7-9-22(10-8-21)27(39)32-11-5-6-24(35)31-12-13-40-14-15-41-19-23(30)34/h21-22H,5-20H2,1-4H3,(H2,30,34)(H,31,35)(H,32,39)(H,33,36)(H,37,38)
InChIKeyINIZUUIFKLSUGQ-UHFFFAOYSA-N
MW584.76 g/mol
LogP1.75
Rot. Bonds21

About 7-[[4-[[4-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid

7-[[4-[[4-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid (PubChem CID 138719638) has the molecular formula C29H52N4O8 and a molecular weight of 584.76 g/mol. Its IUPAC name is 7-[[4-[[4-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-[[4-[[4-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid
PubChem CID138719638
Molecular FormulaC29H52N4O8
Molecular Weight584.76 g/mol
Exact Mass584.38
IUPAC Name7-[[4-[[4-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid
SMILESCC(C)(CC(=O)O)CC(C)(C)CC(=O)NCC1CCC(C(=O)NCCCC(=O)NCCOCCOCC(N)=O)CC1
InChIInChI=1S/C29H52N4O8/c1-28(2,20-29(3,4)17-26(37)38)16-25(36)33-18-21-7-9-22(10-8-21)27(39)32-11-5-6-24(35)31-12-13-40-14-15-41-19-23(30)34/h21-22H,5-20H2,1-4H3,(H2,30,34)(H,31,35)(H,32,39)(H,33,36)(H,37,38)
InChIKeyINIZUUIFKLSUGQ-UHFFFAOYSA-N
XLogP1.75
TPSA186.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.76
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[[4-[[4-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid with MolForge

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Related Compounds

4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 106240401
3-[2-[2-[6-[[4-[2-(3-amino-2,2-dimethylpropoxy)ethoxy]-3,3-dimethylbutanoyl]amino]hexanoylamino]ethoxy]ethoxy]propanoic acid;2,2-dimethyl-3-(2-propoxyethoxy)propan-1-amine;propanamide
CID 166136964
N-[4-(butylamino)-4-oxobutyl]cyclopropanecarboxamide
CID 3067803
20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 122550514
20-[[4-[[1-carboxy-4-hydroxy-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 89131383
5-(cyclobutylmethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933861
N-[2-(2-aminoethoxy)ethyl]-4-butylcyclohexane-1-carboxamide
CID 63754103
CID 174004945
CID 174004945
2-[4-(cyclopropanecarbonylamino)butanoylamino]acetic acid
CID 115596329
8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid
CID 123705406
4-(aminomethyl)-N-[2-(2-methoxyethoxy)ethyl]cyclohexane-1-carboxamide
CID 62806612
3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-5-methylcyclohexane-1-carboxamide
CID 106241360

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[4-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid?
The IUPAC name of 7-[[4-[[4-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid (CID 138719638) is 7-[[4-[[4-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid.
What is the SMILES notation for 7-[[4-[[4-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid?
The canonical SMILES for 7-[[4-[[4-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid is CC(C)(CC(=O)O)CC(C)(C)CC(=O)NCC1CCC(C(=O)NCCCC(=O)NCCOCCOCC(N)=O)CC1.
What is the InChIKey of 7-[[4-[[4-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid?
The InChIKey is INIZUUIFKLSUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N4O8/c1-28(2,20-29(3,4)17-26(37)38)16-25(36)33-18-21-7-9-22(10-8-21)27(39)32-11-5-6-24(35)31-12-13-40-14-15-41-19-23(30)34/h21-22H,5-20H2,1-4H3,(H2,30,34)(H,31,35)(H,32,39)(H,33,36)(H,37,38).
What are the key properties of 7-[[4-[[4-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid?
7-[[4-[[4-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid has a molecular weight of 584.76 g/mol, XLogP of 1.75, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[[4-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid is sourced from PubChem (CID 138719638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).