1-[2-[7-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]heptylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide

C31H48N4O4 — CID 87396390

IUPAC1-[2-[7-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]heptylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide
SMILESCC(C)C(NCCCCCCCNC(C(=O)C1(C(N)=O)C=CC=CC1)C(C)C)C(=O)C1(C(N)=O)C=CC=CC1
InChIInChI=1S/C31H48N4O4/c1-22(2)24(26(36)30(28(32)38)16-10-8-11-17-30)34-20-14-6-5-7-15-21-35-25(23(3)4)27(37)31(29(33)39)18-12-9-13-19-31/h8-13,16,18,22-25,34-35H,5-7,14-15,17,19-21H2,1-4H3,(H2,32,38)(H2,33,39)
InChIKeyILDLYBDNCFUQEZ-UHFFFAOYSA-N
MW540.75 g/mol
LogP3.28
Rot. Bonds18

About 1-[2-[7-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]heptylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide

1-[2-[7-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]heptylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 87396390) has the molecular formula C31H48N4O4 and a molecular weight of 540.75 g/mol. Its IUPAC name is 1-[2-[7-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]heptylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name1-[2-[7-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]heptylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide
PubChem CID87396390
Molecular FormulaC31H48N4O4
Molecular Weight540.75 g/mol
Exact Mass540.37
IUPAC Name1-[2-[7-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]heptylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide
SMILESCC(C)C(NCCCCCCCNC(C(=O)C1(C(N)=O)C=CC=CC1)C(C)C)C(=O)C1(C(N)=O)C=CC=CC1
InChIInChI=1S/C31H48N4O4/c1-22(2)24(26(36)30(28(32)38)16-10-8-11-17-30)34-20-14-6-5-7-15-21-35-25(23(3)4)27(37)31(29(33)39)18-12-9-13-19-31/h8-13,16,18,22-25,34-35H,5-7,14-15,17,19-21H2,1-4H3,(H2,32,38)(H2,33,39)
InChIKeyILDLYBDNCFUQEZ-UHFFFAOYSA-N
XLogP3.28
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.75
LogP ≤ 53.28
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-[7-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]heptylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 1-[2-[7-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]heptylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide (CID 87396390) is 1-[2-[7-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]heptylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 1-[2-[7-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]heptylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 1-[2-[7-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]heptylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide is CC(C)C(NCCCCCCCNC(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-[7-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]heptylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is ILDLYBDNCFUQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N4O4/c1-22(2)24(26(36)30(28(32)38)16-10-8-11-17-30)34-20-14-6-5-7-15-21-35-25(23(3)4)27(37)31(29(33)39)18-12-9-13-19-31/h8-13,16,18,22-25,34-35H,5-7,14-15,17,19-21H2,1-4H3,(H2,32,38)(H2,33,39).
What are the key properties of 1-[2-[7-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]heptylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide?
1-[2-[7-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]heptylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 540.75 g/mol, XLogP of 3.28, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[[1-(1-carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]heptylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 87396390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).