(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide

C37H46N4O4 — CID 59057144

About (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide

(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide (PubChem CID 59057144) has the molecular formula C37H46N4O4 and a molecular weight of 610.80 g/mol. Its IUPAC name is (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide
• PubChem CID: 59057144
• Molecular Formula: C37H46N4O4
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.35
• IUPAC Name: (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide
• SMILES: C[C@@H](O)CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)/C=C/CC1(N)CCC1
• InChI: InChI=1S/C37H46N4O4/c1-27(42)26-39-35(44)32(24-28-12-6-4-7-13-28)41(3)36(45)33(40(2)34(43)16-10-21-37(38)22-11-23-37)25-29-17-19-31(20-18-29)30-14-8-5-9-15-30/h4-10,12-20,27,32-33,42H,11,21-26,38H2,1-3H3,(H,39,44)/b16-10+/t27-,32-,33-/m1/s1
• InChIKey: ORVGAETWVNHDSK-JMDIHYNLSA-N
• XLogP: 4.12
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
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)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide?

The IUPAC name of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide (CID 59057144) is (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide.

What is the SMILES notation for (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide?

The canonical SMILES for (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide is C[C@@H](O)CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)/C=C/CC1(N)CCC1.

What is the InChIKey of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide?

The InChIKey is ORVGAETWVNHDSK-JMDIHYNLSA-N. The full InChI is InChI=1S/C37H46N4O4/c1-27(42)26-39-35(44)32(24-28-12-6-4-7-13-28)41(3)36(45)33(40(2)34(43)16-10-21-37(38)22-11-23-37)25-29-17-19-31(20-18-29)30-14-8-5-9-15-30/h4-10,12-20,27,32-33,42H,11,21-26,38H2,1-3H3,(H,39,44)/b16-10+/t27-,32-,33-/m1/s1.

What are the key properties of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide?

(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide has a molecular weight of 610.80 g/mol, XLogP of 4.12, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 59057144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).