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

C38H49N5O3 — CID 145490634

About (E)-5-amino-N,3,5-trimethyl-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,3,5-trimethyl-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 145490634) has the molecular formula C38H49N5O3 and a molecular weight of 623.84 g/mol. Its IUPAC name is (E)-5-amino-N,3,5-trimethyl-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,3,5-trimethyl-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: 145490634
• Molecular Formula: C38H49N5O3
• Molecular Weight: 623.84 g/mol
• Exact Mass: 623.38
• IUPAC Name: (E)-5-amino-N,3,5-trimethyl-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: C/C(=C\C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)C1(C(=O)N2CCN(C)CC2)C[C@@H]1c1ccccc1)CC(C)(C)N
• InChI: InChI=1S/C38H49N5O3/c1-27(25-37(2,3)39)22-34(44)41(5)33(24-28-16-17-29-12-10-11-15-31(29)23-28)35(45)42(6)38(26-32(38)30-13-8-7-9-14-30)36(46)43-20-18-40(4)19-21-43/h7-17,22-23,32-33H,18-21,24-26,39H2,1-6H3/b27-22+/t32-,33-,38?/m1/s1
• InChIKey: POFSRNLEGAYDRH-YRVHGHGASA-N
• XLogP: 4.44
• TPSA: 90.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.84
LogP ≤ 5	4.44
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,3,5-trimethyl-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,3,5-trimethyl-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 145490634) is (E)-5-amino-N,3,5-trimethyl-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,3,5-trimethyl-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,3,5-trimethyl-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 C/C(=C\C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)C1(C(=O)N2CCN(C)CC2)C[C@@H]1c1ccccc1)CC(C)(C)N.

What is the InChIKey of (E)-5-amino-N,3,5-trimethyl-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 POFSRNLEGAYDRH-YRVHGHGASA-N. The full InChI is InChI=1S/C38H49N5O3/c1-27(25-37(2,3)39)22-34(44)41(5)33(24-28-16-17-29-12-10-11-15-31(29)23-28)35(45)42(6)38(26-32(38)30-13-8-7-9-14-30)36(46)43-20-18-40(4)19-21-43/h7-17,22-23,32-33H,18-21,24-26,39H2,1-6H3/b27-22+/t32-,33-,38?/m1/s1.

What are the key properties of (E)-5-amino-N,3,5-trimethyl-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,3,5-trimethyl-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 623.84 g/mol, XLogP of 4.44, 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,3,5-trimethyl-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 145490634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).