(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[3-cyclohexa-1,5-dien-1-yl-1-[dimethylamino(methyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide

C35H47N5O3 — CID 163475763

About (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[3-cyclohexa-1,5-dien-1-yl-1-[dimethylamino(methyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide

(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[3-cyclohexa-1,5-dien-1-yl-1-[dimethylamino(methyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide (PubChem CID 163475763) has the molecular formula C35H47N5O3 and a molecular weight of 585.79 g/mol. Its IUPAC name is (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[3-cyclohexa-1,5-dien-1-yl-1-[dimethylamino(methyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[3-cyclohexa-1,5-dien-1-yl-1-[dimethylamino(methyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide
• PubChem CID: 163475763
• Molecular Formula: C35H47N5O3
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.37
• IUPAC Name: (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[3-cyclohexa-1,5-dien-1-yl-1-[dimethylamino(methyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide
• SMILES: CN(C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC1(N)CCC1)C(CC1=CCCC=C1)C(=O)N(C)N(C)C
• InChI: InChI=1S/C35H47N5O3/c1-37(2)40(5)34(43)31(24-26-13-7-6-8-14-26)39(4)33(42)30(25-27-18-19-28-15-9-10-16-29(28)23-27)38(3)32(41)17-11-20-35(36)21-12-22-35/h7,9-11,13-19,23,30-31H,6,8,12,20-22,24-25,36H2,1-5H3/b17-11+/t30-,31?/m1/s1
• InChIKey: CAGBIOOVWAJHPR-KLEGWNPGSA-N
• XLogP: 4.47
• TPSA: 90.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[3-cyclohexa-1,5-dien-1-yl-1-[dimethylamino(methyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The IUPAC name of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[3-cyclohexa-1,5-dien-1-yl-1-[dimethylamino(methyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide (CID 163475763) is (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[3-cyclohexa-1,5-dien-1-yl-1-[dimethylamino(methyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide.

What is the SMILES notation for (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[3-cyclohexa-1,5-dien-1-yl-1-[dimethylamino(methyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The canonical SMILES for (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[3-cyclohexa-1,5-dien-1-yl-1-[dimethylamino(methyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide is CN(C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC1(N)CCC1)C(CC1=CCCC=C1)C(=O)N(C)N(C)C.

What is the InChIKey of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[3-cyclohexa-1,5-dien-1-yl-1-[dimethylamino(methyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The InChIKey is CAGBIOOVWAJHPR-KLEGWNPGSA-N. The full InChI is InChI=1S/C35H47N5O3/c1-37(2)40(5)34(43)31(24-26-13-7-6-8-14-26)39(4)33(42)30(25-27-18-19-28-15-9-10-16-29(28)23-27)38(3)32(41)17-11-20-35(36)21-12-22-35/h7,9-11,13-19,23,30-31H,6,8,12,20-22,24-25,36H2,1-5H3/b17-11+/t30-,31?/m1/s1.

What are the key properties of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[3-cyclohexa-1,5-dien-1-yl-1-[dimethylamino(methyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide?

(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[3-cyclohexa-1,5-dien-1-yl-1-[dimethylamino(methyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide has a molecular weight of 585.79 g/mol, XLogP of 4.47, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[3-cyclohexa-1,5-dien-1-yl-1-[dimethylamino(methyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 163475763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).