4-(1-aminocyclobutyl)-N-methyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]but-2-enamide

C33H40N4O3 — CID 54241728

About 4-(1-aminocyclobutyl)-N-methyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]but-2-enamide

4-(1-aminocyclobutyl)-N-methyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]but-2-enamide (PubChem CID 54241728) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is 4-(1-aminocyclobutyl)-N-methyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]but-2-enamide.

Molecular Properties

• Compound Name: 4-(1-aminocyclobutyl)-N-methyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]but-2-enamide
• PubChem CID: 54241728
• Molecular Formula: C33H40N4O3
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.31
• IUPAC Name: 4-(1-aminocyclobutyl)-N-methyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]but-2-enamide
• SMILES: CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)C=CCC1(N)CCC1
• InChI: InChI=1S/C33H40N4O3/c1-35-31(39)28(22-24-11-5-4-6-12-24)37(3)32(40)29(23-25-16-17-26-13-7-8-14-27(26)21-25)36(2)30(38)15-9-18-33(34)19-10-20-33/h4-9,11-17,21,28-29H,10,18-20,22-23,34H2,1-3H3,(H,35,39)/t28-,29-/m1/s1
• InChIKey: QQMONDVSEFGFHZ-FQLXRVMXSA-N
• XLogP: 3.85
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	3.85
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 4-(1-aminocyclobutyl)-N-methyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]but-2-enamide?

The IUPAC name of 4-(1-aminocyclobutyl)-N-methyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]but-2-enamide (CID 54241728) is 4-(1-aminocyclobutyl)-N-methyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]but-2-enamide.

What is the SMILES notation for 4-(1-aminocyclobutyl)-N-methyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]but-2-enamide?

The canonical SMILES for 4-(1-aminocyclobutyl)-N-methyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]but-2-enamide is CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)C=CCC1(N)CCC1.

What is the InChIKey of 4-(1-aminocyclobutyl)-N-methyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]but-2-enamide?

The InChIKey is QQMONDVSEFGFHZ-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-35-31(39)28(22-24-11-5-4-6-12-24)37(3)32(40)29(23-25-16-17-26-13-7-8-14-27(26)21-25)36(2)30(38)15-9-18-33(34)19-10-20-33/h4-9,11-17,21,28-29H,10,18-20,22-23,34H2,1-3H3,(H,35,39)/t28-,29-/m1/s1.

What are the key properties of 4-(1-aminocyclobutyl)-N-methyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]but-2-enamide?

4-(1-aminocyclobutyl)-N-methyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]but-2-enamide has a molecular weight of 540.71 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-aminocyclobutyl)-N-methyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]but-2-enamide is sourced from PubChem (CID 54241728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).