(2S)-N-[1-[2-(7-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-(pyridazine-4-carbonylamino)hexanediamide

C27H33N7O6 — CID 167291699

IUPAC(2S)-N-[1-[2-(7-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-(pyridazine-4-carbonylamino)hexanediamide
SMILESCCNC(=O)C(=O)CC[C@H](NC(=O)c1ccnnc1)C(=O)Nc1cccn(CC(=O)NC2C3CCC2CC3)c1=O
InChIInChI=1S/C27H33N7O6/c1-2-28-26(39)21(35)10-9-19(31-24(37)18-11-12-29-30-14-18)25(38)32-20-4-3-13-34(27(20)40)15-22(36)33-23-16-5-6-17(23)8-7-16/h3-4,11-14,16-17,19,23H,2,5-10,15H2,1H3,(H,28,39)(H,31,37)(H,32,38)(H,33,36)/t16?,17?,19-,23?/m0/s1
InChIKeyRDSRQZWSBMPQPU-CQECULCQSA-N
MW551.60 g/mol
LogP0.17
Rot. Bonds12

About (2S)-N-[1-[2-(7-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-(pyridazine-4-carbonylamino)hexanediamide

(2S)-N-[1-[2-(7-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-(pyridazine-4-carbonylamino)hexanediamide (PubChem CID 167291699) has the molecular formula C27H33N7O6 and a molecular weight of 551.60 g/mol. Its IUPAC name is (2S)-N-[1-[2-(7-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-(pyridazine-4-carbonylamino)hexanediamide.

Molecular Properties

Compound Name(2S)-N-[1-[2-(7-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-(pyridazine-4-carbonylamino)hexanediamide
PubChem CID167291699
Molecular FormulaC27H33N7O6
Molecular Weight551.60 g/mol
Exact Mass551.25
IUPAC Name(2S)-N-[1-[2-(7-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-(pyridazine-4-carbonylamino)hexanediamide
SMILESCCNC(=O)C(=O)CC[C@H](NC(=O)c1ccnnc1)C(=O)Nc1cccn(CC(=O)NC2C3CCC2CC3)c1=O
InChIInChI=1S/C27H33N7O6/c1-2-28-26(39)21(35)10-9-19(31-24(37)18-11-12-29-30-14-18)25(38)32-20-4-3-13-34(27(20)40)15-22(36)33-23-16-5-6-17(23)8-7-16/h3-4,11-14,16-17,19,23H,2,5-10,15H2,1H3,(H,28,39)(H,31,37)(H,32,38)(H,33,36)/t16?,17?,19-,23?/m0/s1
InChIKeyRDSRQZWSBMPQPU-CQECULCQSA-N
XLogP0.17
TPSA181.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-N-[1-[2-(7-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-(pyridazine-4-carbonylamino)hexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-(7-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-(pyridazine-4-carbonylamino)hexanediamide?
The IUPAC name of (2S)-N-[1-[2-(7-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-(pyridazine-4-carbonylamino)hexanediamide (CID 167291699) is (2S)-N-[1-[2-(7-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-(pyridazine-4-carbonylamino)hexanediamide.
What is the SMILES notation for (2S)-N-[1-[2-(7-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-(pyridazine-4-carbonylamino)hexanediamide?
The canonical SMILES for (2S)-N-[1-[2-(7-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-(pyridazine-4-carbonylamino)hexanediamide is CCNC(=O)C(=O)CC[C@H](NC(=O)c1ccnnc1)C(=O)Nc1cccn(CC(=O)NC2C3CCC2CC3)c1=O.
What is the InChIKey of (2S)-N-[1-[2-(7-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-(pyridazine-4-carbonylamino)hexanediamide?
The InChIKey is RDSRQZWSBMPQPU-CQECULCQSA-N. The full InChI is InChI=1S/C27H33N7O6/c1-2-28-26(39)21(35)10-9-19(31-24(37)18-11-12-29-30-14-18)25(38)32-20-4-3-13-34(27(20)40)15-22(36)33-23-16-5-6-17(23)8-7-16/h3-4,11-14,16-17,19,23H,2,5-10,15H2,1H3,(H,28,39)(H,31,37)(H,32,38)(H,33,36)/t16?,17?,19-,23?/m0/s1.
What are the key properties of (2S)-N-[1-[2-(7-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-(pyridazine-4-carbonylamino)hexanediamide?
(2S)-N-[1-[2-(7-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-(pyridazine-4-carbonylamino)hexanediamide has a molecular weight of 551.60 g/mol, XLogP of 0.17, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[2-(7-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-(pyridazine-4-carbonylamino)hexanediamide is sourced from PubChem (CID 167291699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).