(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-prop-2-enoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide

C28H30N4O3 — CID 155739735

About (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-prop-2-enoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide

(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-prop-2-enoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (PubChem CID 155739735) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-prop-2-enoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-prop-2-enoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
• PubChem CID: 155739735
• Molecular Formula: C28H30N4O3
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.23
• IUPAC Name: (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-prop-2-enoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
• SMILES: C=CC(=O)N1C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc21
• InChI: InChI=1S/C28H30N4O3/c1-5-26(33)31-17-23(30-27(34)19(3)29-4)28(35)32(25-13-9-8-12-24(25)31)16-22-18(2)14-15-20-10-6-7-11-21(20)22/h5-15,19,23,29H,1,16-17H2,2-4H3,(H,30,34)/t19-,23-/m0/s1
• InChIKey: YTFNYPYXPQJVRK-CVDCTZTESA-N
• XLogP: 3.31
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-prop-2-enoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (CID 155739735) is (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-prop-2-enoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

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

The canonical SMILES for (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-prop-2-enoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is C=CC(=O)N1C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc21.

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

The InChIKey is YTFNYPYXPQJVRK-CVDCTZTESA-N. The full InChI is InChI=1S/C28H30N4O3/c1-5-26(33)31-17-23(30-27(34)19(3)29-4)28(35)32(25-13-9-8-12-24(25)31)16-22-18(2)14-15-20-10-6-7-11-21(20)22/h5-15,19,23,29H,1,16-17H2,2-4H3,(H,30,34)/t19-,23-/m0/s1.

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

(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-prop-2-enoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide has a molecular weight of 470.57 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-prop-2-enoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 155739735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).