N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-6-butan-2-yl-11-methyl-4,5,8-trioxo-9-[(2-pyridin-4-ylacetyl)amino]dodecanamide

C37H46N4O6 — CID 162079015

IUPACN-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-6-butan-2-yl-11-methyl-4,5,8-trioxo-9-[(2-pyridin-4-ylacetyl)amino]dodecanamide
SMILESCCC(C)C(CC(=O)C(CC(C)C)NC(=O)Cc1ccncc1)C(=O)C(=O)CCC(=O)NC(Cc1ccc2ccccc2c1)C(N)=O
InChIInChI=1S/C37H46N4O6/c1-5-24(4)29(22-33(43)30(18-23(2)3)40-35(45)21-25-14-16-39-17-15-25)36(46)32(42)12-13-34(44)41-31(37(38)47)20-26-10-11-27-8-6-7-9-28(27)19-26/h6-11,14-17,19,23-24,29-31H,5,12-13,18,20-22H2,1-4H3,(H2,38,47)(H,40,45)(H,41,44)
InChIKeyZCBXVMHNEIGXFS-UHFFFAOYSA-N
MW642.80 g/mol
LogP4.06
Rot. Bonds19

About N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-6-butan-2-yl-11-methyl-4,5,8-trioxo-9-[(2-pyridin-4-ylacetyl)amino]dodecanamide

N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-6-butan-2-yl-11-methyl-4,5,8-trioxo-9-[(2-pyridin-4-ylacetyl)amino]dodecanamide (PubChem CID 162079015) has the molecular formula C37H46N4O6 and a molecular weight of 642.80 g/mol. Its IUPAC name is N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-6-butan-2-yl-11-methyl-4,5,8-trioxo-9-[(2-pyridin-4-ylacetyl)amino]dodecanamide.

Molecular Properties

Compound NameN-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-6-butan-2-yl-11-methyl-4,5,8-trioxo-9-[(2-pyridin-4-ylacetyl)amino]dodecanamide
PubChem CID162079015
Molecular FormulaC37H46N4O6
Molecular Weight642.80 g/mol
Exact Mass642.34
IUPAC NameN-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-6-butan-2-yl-11-methyl-4,5,8-trioxo-9-[(2-pyridin-4-ylacetyl)amino]dodecanamide
SMILESCCC(C)C(CC(=O)C(CC(C)C)NC(=O)Cc1ccncc1)C(=O)C(=O)CCC(=O)NC(Cc1ccc2ccccc2c1)C(N)=O
InChIInChI=1S/C37H46N4O6/c1-5-24(4)29(22-33(43)30(18-23(2)3)40-35(45)21-25-14-16-39-17-15-25)36(46)32(42)12-13-34(44)41-31(37(38)47)20-26-10-11-27-8-6-7-9-28(27)19-26/h6-11,14-17,19,23-24,29-31H,5,12-13,18,20-22H2,1-4H3,(H2,38,47)(H,40,45)(H,41,44)
InChIKeyZCBXVMHNEIGXFS-UHFFFAOYSA-N
XLogP4.06
TPSA165.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.80
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-6-butan-2-yl-11-methyl-4,5,8-trioxo-9-[(2-pyridin-4-ylacetyl)amino]dodecanamide?
The IUPAC name of N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-6-butan-2-yl-11-methyl-4,5,8-trioxo-9-[(2-pyridin-4-ylacetyl)amino]dodecanamide (CID 162079015) is N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-6-butan-2-yl-11-methyl-4,5,8-trioxo-9-[(2-pyridin-4-ylacetyl)amino]dodecanamide.
What is the SMILES notation for N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-6-butan-2-yl-11-methyl-4,5,8-trioxo-9-[(2-pyridin-4-ylacetyl)amino]dodecanamide?
The canonical SMILES for N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-6-butan-2-yl-11-methyl-4,5,8-trioxo-9-[(2-pyridin-4-ylacetyl)amino]dodecanamide is CCC(C)C(CC(=O)C(CC(C)C)NC(=O)Cc1ccncc1)C(=O)C(=O)CCC(=O)NC(Cc1ccc2ccccc2c1)C(N)=O.
What is the InChIKey of N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-6-butan-2-yl-11-methyl-4,5,8-trioxo-9-[(2-pyridin-4-ylacetyl)amino]dodecanamide?
The InChIKey is ZCBXVMHNEIGXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O6/c1-5-24(4)29(22-33(43)30(18-23(2)3)40-35(45)21-25-14-16-39-17-15-25)36(46)32(42)12-13-34(44)41-31(37(38)47)20-26-10-11-27-8-6-7-9-28(27)19-26/h6-11,14-17,19,23-24,29-31H,5,12-13,18,20-22H2,1-4H3,(H2,38,47)(H,40,45)(H,41,44).
What are the key properties of N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-6-butan-2-yl-11-methyl-4,5,8-trioxo-9-[(2-pyridin-4-ylacetyl)amino]dodecanamide?
N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-6-butan-2-yl-11-methyl-4,5,8-trioxo-9-[(2-pyridin-4-ylacetyl)amino]dodecanamide has a molecular weight of 642.80 g/mol, XLogP of 4.06, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-6-butan-2-yl-11-methyl-4,5,8-trioxo-9-[(2-pyridin-4-ylacetyl)amino]dodecanamide is sourced from PubChem (CID 162079015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).