2-(aminomethyl)-N-[1-oxo-1-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethylamino)butan-2-yl]-3,3-diphenylpropanamide

C28H35N5O2 — CID 142095884

IUPAC2-(aminomethyl)-N-[1-oxo-1-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethylamino)butan-2-yl]-3,3-diphenylpropanamide
SMILESCCC(NC(=O)C(CN)C(c1ccccc1)c1ccccc1)C(=O)NCC1CCc2[nH]ncc2C1
InChIInChI=1S/C28H35N5O2/c1-2-24(28(35)30-17-19-13-14-25-22(15-19)18-31-33-25)32-27(34)23(16-29)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,18-19,23-24,26H,2,13-17,29H2,1H3,(H,30,35)(H,31,33)(H,32,34)
InChIKeyLWPMJPUSBNXFIQ-UHFFFAOYSA-N
MW473.62 g/mol
LogP2.93
Rot. Bonds10

About 2-(aminomethyl)-N-[1-oxo-1-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethylamino)butan-2-yl]-3,3-diphenylpropanamide

2-(aminomethyl)-N-[1-oxo-1-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethylamino)butan-2-yl]-3,3-diphenylpropanamide (PubChem CID 142095884) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[1-oxo-1-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethylamino)butan-2-yl]-3,3-diphenylpropanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[1-oxo-1-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethylamino)butan-2-yl]-3,3-diphenylpropanamide
PubChem CID142095884
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name2-(aminomethyl)-N-[1-oxo-1-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethylamino)butan-2-yl]-3,3-diphenylpropanamide
SMILESCCC(NC(=O)C(CN)C(c1ccccc1)c1ccccc1)C(=O)NCC1CCc2[nH]ncc2C1
InChIInChI=1S/C28H35N5O2/c1-2-24(28(35)30-17-19-13-14-25-22(15-19)18-31-33-25)32-27(34)23(16-29)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,18-19,23-24,26H,2,13-17,29H2,1H3,(H,30,35)(H,31,33)(H,32,34)
InChIKeyLWPMJPUSBNXFIQ-UHFFFAOYSA-N
XLogP2.93
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[1-oxo-1-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethylamino)butan-2-yl]-3,3-diphenylpropanamide?
The IUPAC name of 2-(aminomethyl)-N-[1-oxo-1-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethylamino)butan-2-yl]-3,3-diphenylpropanamide (CID 142095884) is 2-(aminomethyl)-N-[1-oxo-1-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethylamino)butan-2-yl]-3,3-diphenylpropanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[1-oxo-1-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethylamino)butan-2-yl]-3,3-diphenylpropanamide?
The canonical SMILES for 2-(aminomethyl)-N-[1-oxo-1-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethylamino)butan-2-yl]-3,3-diphenylpropanamide is CCC(NC(=O)C(CN)C(c1ccccc1)c1ccccc1)C(=O)NCC1CCc2[nH]ncc2C1.
What is the InChIKey of 2-(aminomethyl)-N-[1-oxo-1-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethylamino)butan-2-yl]-3,3-diphenylpropanamide?
The InChIKey is LWPMJPUSBNXFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-2-24(28(35)30-17-19-13-14-25-22(15-19)18-31-33-25)32-27(34)23(16-29)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,18-19,23-24,26H,2,13-17,29H2,1H3,(H,30,35)(H,31,33)(H,32,34).
What are the key properties of 2-(aminomethyl)-N-[1-oxo-1-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethylamino)butan-2-yl]-3,3-diphenylpropanamide?
2-(aminomethyl)-N-[1-oxo-1-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethylamino)butan-2-yl]-3,3-diphenylpropanamide has a molecular weight of 473.62 g/mol, XLogP of 2.93, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[1-oxo-1-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethylamino)butan-2-yl]-3,3-diphenylpropanamide is sourced from PubChem (CID 142095884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).