(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(4-methylpiperazine-1-carbonyl)-2-phenylcyclopropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide

C37H47N5O3 — CID 163420844

About (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(4-methylpiperazine-1-carbonyl)-2-phenylcyclopropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide

(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(4-methylpiperazine-1-carbonyl)-2-phenylcyclopropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide (PubChem CID 163420844) has the molecular formula C37H47N5O3 and a molecular weight of 609.82 g/mol. Its IUPAC name is (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(4-methylpiperazine-1-carbonyl)-2-phenylcyclopropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide.

Molecular Properties

• Compound Name: (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(4-methylpiperazine-1-carbonyl)-2-phenylcyclopropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
• PubChem CID: 163420844
• Molecular Formula: C37H47N5O3
• Molecular Weight: 609.82 g/mol
• Exact Mass: 609.37
• IUPAC Name: (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(4-methylpiperazine-1-carbonyl)-2-phenylcyclopropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
• SMILES: CN1CCN(C(=O)C2(N(C)C(=O)[C@@H](Cc3ccc4ccccc4c3)N(C)C(=O)/C=C/CC(C)(C)N)C[C@@H]2c2ccccc2)CC1
• InChI: InChI=1S/C37H47N5O3/c1-36(2,38)19-11-16-33(43)40(4)32(25-27-17-18-28-12-9-10-15-30(28)24-27)34(44)41(5)37(26-31(37)29-13-7-6-8-14-29)35(45)42-22-20-39(3)21-23-42/h6-18,24,31-32H,19-23,25-26,38H2,1-5H3/b16-11+/t31-,32-,37?/m1/s1
• InChIKey: AIHMDBRXLJSDPG-UARHMTOOSA-N
• XLogP: 4.05
• TPSA: 90.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.82
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(4-methylpiperazine-1-carbonyl)-2-phenylcyclopropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?

The IUPAC name of (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(4-methylpiperazine-1-carbonyl)-2-phenylcyclopropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide (CID 163420844) is (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(4-methylpiperazine-1-carbonyl)-2-phenylcyclopropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide.

What is the SMILES notation for (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(4-methylpiperazine-1-carbonyl)-2-phenylcyclopropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?

The canonical SMILES for (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(4-methylpiperazine-1-carbonyl)-2-phenylcyclopropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide is CN1CCN(C(=O)C2(N(C)C(=O)[C@@H](Cc3ccc4ccccc4c3)N(C)C(=O)/C=C/CC(C)(C)N)C[C@@H]2c2ccccc2)CC1.

What is the InChIKey of (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(4-methylpiperazine-1-carbonyl)-2-phenylcyclopropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?

The InChIKey is AIHMDBRXLJSDPG-UARHMTOOSA-N. The full InChI is InChI=1S/C37H47N5O3/c1-36(2,38)19-11-16-33(43)40(4)32(25-27-17-18-28-12-9-10-15-30(28)24-27)34(44)41(5)37(26-31(37)29-13-7-6-8-14-29)35(45)42-22-20-39(3)21-23-42/h6-18,24,31-32H,19-23,25-26,38H2,1-5H3/b16-11+/t31-,32-,37?/m1/s1.

What are the key properties of (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(4-methylpiperazine-1-carbonyl)-2-phenylcyclopropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?

(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(4-methylpiperazine-1-carbonyl)-2-phenylcyclopropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide has a molecular weight of 609.82 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(4-methylpiperazine-1-carbonyl)-2-phenylcyclopropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide is sourced from PubChem (CID 163420844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).