1-[2-[9-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]nonylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide

C33H52N4O4 — CID 87388939

IUPAC1-[2-[9-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]nonylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide
SMILESCC(C)C(NCCCCCCCCCNC(C(=O)C1(C(N)=O)C=CC=CC1)C(C)C)C(=O)C1(C(N)=O)C=CC=CC1
InChIInChI=1S/C33H52N4O4/c1-24(2)26(28(38)32(30(34)40)18-12-10-13-19-32)36-22-16-8-6-5-7-9-17-23-37-27(25(3)4)29(39)33(31(35)41)20-14-11-15-21-33/h10-15,18,20,24-27,36-37H,5-9,16-17,19,21-23H2,1-4H3,(H2,34,40)(H2,35,41)
InChIKeyYFCUYJOYITWFTE-UHFFFAOYSA-N
MW568.80 g/mol
LogP4.06
Rot. Bonds20

About 1-[2-[9-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]nonylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide

1-[2-[9-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]nonylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 87388939) has the molecular formula C33H52N4O4 and a molecular weight of 568.80 g/mol. Its IUPAC name is 1-[2-[9-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]nonylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name1-[2-[9-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]nonylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide
PubChem CID87388939
Molecular FormulaC33H52N4O4
Molecular Weight568.80 g/mol
Exact Mass568.40
IUPAC Name1-[2-[9-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]nonylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide
SMILESCC(C)C(NCCCCCCCCCNC(C(=O)C1(C(N)=O)C=CC=CC1)C(C)C)C(=O)C1(C(N)=O)C=CC=CC1
InChIInChI=1S/C33H52N4O4/c1-24(2)26(28(38)32(30(34)40)18-12-10-13-19-32)36-22-16-8-6-5-7-9-17-23-37-27(25(3)4)29(39)33(31(35)41)20-14-11-15-21-33/h10-15,18,20,24-27,36-37H,5-9,16-17,19,21-23H2,1-4H3,(H2,34,40)(H2,35,41)
InChIKeyYFCUYJOYITWFTE-UHFFFAOYSA-N
XLogP4.06
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.80
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[9-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]nonylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 1-[2-[9-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]nonylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide (CID 87388939) is 1-[2-[9-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]nonylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 1-[2-[9-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]nonylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 1-[2-[9-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]nonylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide is CC(C)C(NCCCCCCCCCNC(C(=O)C1(C(N)=O)C=CC=CC1)C(C)C)C(=O)C1(C(N)=O)C=CC=CC1.
What is the InChIKey of 1-[2-[9-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]nonylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is YFCUYJOYITWFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N4O4/c1-24(2)26(28(38)32(30(34)40)18-12-10-13-19-32)36-22-16-8-6-5-7-9-17-23-37-27(25(3)4)29(39)33(31(35)41)20-14-11-15-21-33/h10-15,18,20,24-27,36-37H,5-9,16-17,19,21-23H2,1-4H3,(H2,34,40)(H2,35,41).
What are the key properties of 1-[2-[9-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]nonylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide?
1-[2-[9-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]nonylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 568.80 g/mol, XLogP of 4.06, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[9-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]nonylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 87388939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).