(2S)-2-[formyl(methyl)amino]-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide

About (2S)-2-[formyl(methyl)amino]-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide

(2S)-2-[formyl(methyl)amino]-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide (PubChem CID 126489729) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (2S)-2-[formyl(methyl)amino]-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name	(2S)-2-[formyl(methyl)amino]-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide
PubChem CID	126489729
Molecular Formula	C26H28N4O3
Molecular Weight	444.54 g/mol
Exact Mass	444.22
IUPAC Name	(2S)-2-[formyl(methyl)amino]-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide
SMILES	Cc1ccc2ccccc2c1CN1C(=O)C(NC(=O)[C@H](C)N(C)C=O)CNc2ccccc21
InChI	InChI=1S/C26H28N4O3/c1-17-12-13-19-8-4-5-9-20(19)21(17)15-30-24-11-7-6-10-22(24)27-14-23(26(30)33)28-25(32)18(2)29(3)16-31/h4-13,16,18,23,27H,14-15H2,1-3H3,(H,28,32)/t18-,23?/m0/s1
InChIKey	QEGXHTLJHPFLKH-XNUZUHMRSA-N
XLogP	3.07
TPSA	81.75 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[formyl(methyl)amino]-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide?

The IUPAC name of (2S)-2-[formyl(methyl)amino]-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide (CID 126489729) is (2S)-2-[formyl(methyl)amino]-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide.

What is the SMILES notation for (2S)-2-[formyl(methyl)amino]-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide?

The canonical SMILES for (2S)-2-[formyl(methyl)amino]-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide is Cc1ccc2ccccc2c1CN1C(=O)C(NC(=O)[C@H](C)N(C)C=O)CNc2ccccc21.

What is the InChIKey of (2S)-2-[formyl(methyl)amino]-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide?

The InChIKey is QEGXHTLJHPFLKH-XNUZUHMRSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-17-12-13-19-8-4-5-9-20(19)21(17)15-30-24-11-7-6-10-22(24)27-14-23(26(30)33)28-25(32)18(2)29(3)16-31/h4-13,16,18,23,27H,14-15H2,1-3H3,(H,28,32)/t18-,23?/m0/s1.

What are the key properties of (2S)-2-[formyl(methyl)amino]-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide?

(2S)-2-[formyl(methyl)amino]-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide has a molecular weight of 444.54 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[formyl(methyl)amino]-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 126489729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).