N-[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[3-[2-[[3-(4-methoxyphenyl)-2-(methylamino)propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl]phenyl]-2-methylpropanamide

C45H57N3O8 — CID 123738479

About N-[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[3-[2-[[3-(4-methoxyphenyl)-2-(methylamino)propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl]phenyl]-2-methylpropanamide

N-[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[3-[2-[[3-(4-methoxyphenyl)-2-(methylamino)propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl]phenyl]-2-methylpropanamide (PubChem CID 123738479) has the molecular formula C45H57N3O8 and a molecular weight of 767.96 g/mol. Its IUPAC name is N-[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[3-[2-[[3-(4-methoxyphenyl)-2-(methylamino)propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[3-[2-[[3-(4-methoxyphenyl)-2-(methylamino)propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl]phenyl]-2-methylpropanamide
• PubChem CID: 123738479
• Molecular Formula: C45H57N3O8
• Molecular Weight: 767.96 g/mol
• Exact Mass: 767.41
• IUPAC Name: N-[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[3-[2-[[3-(4-methoxyphenyl)-2-(methylamino)propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl]phenyl]-2-methylpropanamide
• SMILES: CNC(Cc1ccc(OC)cc1)C(=O)NC(Cc1cccc(-c2cc(CC(C)C(=O)NC(CC3CCCC3)C(=O)C3(C)CO3)ccc2OC)c1)C(=O)C1(C)CO1
• InChI: InChI=1S/C45H57N3O8/c1-28(42(51)47-36(23-29-10-7-8-11-29)40(49)44(2)26-55-44)20-32-16-19-39(54-6)35(22-32)33-13-9-12-31(21-33)25-37(41(50)45(3)27-56-45)48-43(52)38(46-4)24-30-14-17-34(53-5)18-15-30/h9,12-19,21-22,28-29,36-38,46H,7-8,10-11,20,23-27H2,1-6H3,(H,47,51)(H,48,52)
• InChIKey: STQQGHHHRQCQOG-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 147.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.96
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[3-[2-[[3-(4-methoxyphenyl)-2-(methylamino)propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[3-[2-[[3-(4-methoxyphenyl)-2-(methylamino)propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl]phenyl]-2-methylpropanamide (CID 123738479) is N-[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[3-[2-[[3-(4-methoxyphenyl)-2-(methylamino)propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[3-[2-[[3-(4-methoxyphenyl)-2-(methylamino)propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[3-[2-[[3-(4-methoxyphenyl)-2-(methylamino)propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl]phenyl]-2-methylpropanamide is CNC(Cc1ccc(OC)cc1)C(=O)NC(Cc1cccc(-c2cc(CC(C)C(=O)NC(CC3CCCC3)C(=O)C3(C)CO3)ccc2OC)c1)C(=O)C1(C)CO1.

What is the InChIKey of N-[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[3-[2-[[3-(4-methoxyphenyl)-2-(methylamino)propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl]phenyl]-2-methylpropanamide?

The InChIKey is STQQGHHHRQCQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N3O8/c1-28(42(51)47-36(23-29-10-7-8-11-29)40(49)44(2)26-55-44)20-32-16-19-39(54-6)35(22-32)33-13-9-12-31(21-33)25-37(41(50)45(3)27-56-45)48-43(52)38(46-4)24-30-14-17-34(53-5)18-15-30/h9,12-19,21-22,28-29,36-38,46H,7-8,10-11,20,23-27H2,1-6H3,(H,47,51)(H,48,52).

What are the key properties of N-[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[3-[2-[[3-(4-methoxyphenyl)-2-(methylamino)propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl]phenyl]-2-methylpropanamide?

N-[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[3-[2-[[3-(4-methoxyphenyl)-2-(methylamino)propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl]phenyl]-2-methylpropanamide has a molecular weight of 767.96 g/mol, XLogP of 5.19, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[3-[2-[[3-(4-methoxyphenyl)-2-(methylamino)propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 123738479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).