N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-2,2,4,4-tetramethyl-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanamide

C32H37N3O4 — CID 144725093

IUPACN-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-2,2,4,4-tetramethyl-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanamide
SMILESCN(CC(C)(C)CC(C)(C)C(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)/C=C\C=O
InChIInChI=1S/C32H37N3O4/c1-31(2,23-34(5)28(37)15-10-20-36)22-32(3,4)30(39)33-19-18-29(38)35-21-26-13-7-6-11-24(26)16-17-25-12-8-9-14-27(25)35/h6-15,20H,18-19,21-23H2,1-5H3,(H,33,39)/b15-10-
InChIKeyJZDGQSDZHFBNPH-GDNBJRDFSA-N
MW527.67 g/mol
LogP4.10
Rot. Bonds10

About N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-2,2,4,4-tetramethyl-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanamide

N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-2,2,4,4-tetramethyl-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanamide (PubChem CID 144725093) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-2,2,4,4-tetramethyl-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanamide.

Molecular Properties

Compound NameN-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-2,2,4,4-tetramethyl-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanamide
PubChem CID144725093
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC NameN-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-2,2,4,4-tetramethyl-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanamide
SMILESCN(CC(C)(C)CC(C)(C)C(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)/C=C\C=O
InChIInChI=1S/C32H37N3O4/c1-31(2,23-34(5)28(37)15-10-20-36)22-32(3,4)30(39)33-19-18-29(38)35-21-26-13-7-6-11-24(26)16-17-25-12-8-9-14-27(25)35/h6-15,20H,18-19,21-23H2,1-5H3,(H,33,39)/b15-10-
InChIKeyJZDGQSDZHFBNPH-GDNBJRDFSA-N
XLogP4.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-2,2,4,4-tetramethyl-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanamide?
The IUPAC name of N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-2,2,4,4-tetramethyl-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanamide (CID 144725093) is N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-2,2,4,4-tetramethyl-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanamide.
What is the SMILES notation for N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-2,2,4,4-tetramethyl-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanamide?
The canonical SMILES for N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-2,2,4,4-tetramethyl-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanamide is CN(CC(C)(C)CC(C)(C)C(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)/C=C\C=O.
What is the InChIKey of N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-2,2,4,4-tetramethyl-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanamide?
The InChIKey is JZDGQSDZHFBNPH-GDNBJRDFSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-31(2,23-34(5)28(37)15-10-20-36)22-32(3,4)30(39)33-19-18-29(38)35-21-26-13-7-6-11-24(26)16-17-25-12-8-9-14-27(25)35/h6-15,20H,18-19,21-23H2,1-5H3,(H,33,39)/b15-10-.
What are the key properties of N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-2,2,4,4-tetramethyl-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanamide?
N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-2,2,4,4-tetramethyl-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanamide has a molecular weight of 527.67 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-2,2,4,4-tetramethyl-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanamide is sourced from PubChem (CID 144725093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).