4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide

C33H42N4O4S — CID 54188227

About 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide

4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide (PubChem CID 54188227) has the molecular formula C33H42N4O4S and a molecular weight of 590.79 g/mol. Its IUPAC name is 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide
• PubChem CID: 54188227
• Molecular Formula: C33H42N4O4S
• Molecular Weight: 590.79 g/mol
• Exact Mass: 590.29
• IUPAC Name: 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide
• SMILES: C[C@@H](O)CNC(=O)[C@@H](Cc1cccs1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)C=CCC1(N)CCC1
• InChI: InChI=1S/C33H42N4O4S/c1-23(38)22-35-31(40)28(21-27-11-7-18-42-27)37(3)32(41)29(20-24-13-14-25-9-4-5-10-26(25)19-24)36(2)30(39)12-6-15-33(34)16-8-17-33/h4-7,9-14,18-19,23,28-29,38H,8,15-17,20-22,34H2,1-3H3,(H,35,40)/t23-,28-,29-/m1/s1
• InChIKey: PGQFAJJNKZQLCL-HCLMJZEPSA-N
• XLogP: 3.67
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.79
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The IUPAC name of 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide (CID 54188227) is 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide.

What is the SMILES notation for 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The canonical SMILES for 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide is C[C@@H](O)CNC(=O)[C@@H](Cc1cccs1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)C=CCC1(N)CCC1.

What is the InChIKey of 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The InChIKey is PGQFAJJNKZQLCL-HCLMJZEPSA-N. The full InChI is InChI=1S/C33H42N4O4S/c1-23(38)22-35-31(40)28(21-27-11-7-18-42-27)37(3)32(41)29(20-24-13-14-25-9-4-5-10-26(25)19-24)36(2)30(39)12-6-15-33(34)16-8-17-33/h4-7,9-14,18-19,23,28-29,38H,8,15-17,20-22,34H2,1-3H3,(H,35,40)/t23-,28-,29-/m1/s1.

What are the key properties of 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide?

4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide has a molecular weight of 590.79 g/mol, XLogP of 3.67, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 54188227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).