oxan-4-yl N-cyclopropyl-N-[[(3S,4S)-4-[[cyclopropyl-[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate

C30H45N3O7 — CID 59512474

About oxan-4-yl N-cyclopropyl-N-[[(3S,4S)-4-[[cyclopropyl-[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate

oxan-4-yl N-cyclopropyl-N-[[(3S,4S)-4-[[cyclopropyl-[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 59512474) has the molecular formula C30H45N3O7 and a molecular weight of 559.70 g/mol. Its IUPAC name is oxan-4-yl N-cyclopropyl-N-[[(3S,4S)-4-[[cyclopropyl-[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: oxan-4-yl N-cyclopropyl-N-[[(3S,4S)-4-[[cyclopropyl-[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate
• PubChem CID: 59512474
• Molecular Formula: C30H45N3O7
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.33
• IUPAC Name: oxan-4-yl N-cyclopropyl-N-[[(3S,4S)-4-[[cyclopropyl-[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)OC2CCOCC2)C2CC2)C2CC2)ccc1OC
• InChI: InChI=1S/C30H45N3O7/c1-36-12-3-13-39-28-16-21(4-9-27(28)37-2)29(34)32(24-5-6-24)19-22-17-31-18-23(22)20-33(25-7-8-25)30(35)40-26-10-14-38-15-11-26/h4,9,16,22-26,31H,3,5-8,10-15,17-20H2,1-2H3/t22-,23-/m0/s1
• InChIKey: BQKZECKLOZZSIN-GOTSBHOMSA-N
• XLogP: 3.33
• TPSA: 98.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-cyclopropyl-N-[[(3S,4S)-4-[[cyclopropyl-[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate?

The IUPAC name of oxan-4-yl N-cyclopropyl-N-[[(3S,4S)-4-[[cyclopropyl-[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate (CID 59512474) is oxan-4-yl N-cyclopropyl-N-[[(3S,4S)-4-[[cyclopropyl-[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate.

What is the SMILES notation for oxan-4-yl N-cyclopropyl-N-[[(3S,4S)-4-[[cyclopropyl-[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate?

The canonical SMILES for oxan-4-yl N-cyclopropyl-N-[[(3S,4S)-4-[[cyclopropyl-[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)OC2CCOCC2)C2CC2)C2CC2)ccc1OC.

What is the InChIKey of oxan-4-yl N-cyclopropyl-N-[[(3S,4S)-4-[[cyclopropyl-[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate?

The InChIKey is BQKZECKLOZZSIN-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H45N3O7/c1-36-12-3-13-39-28-16-21(4-9-27(28)37-2)29(34)32(24-5-6-24)19-22-17-31-18-23(22)20-33(25-7-8-25)30(35)40-26-10-14-38-15-11-26/h4,9,16,22-26,31H,3,5-8,10-15,17-20H2,1-2H3/t22-,23-/m0/s1.

What are the key properties of oxan-4-yl N-cyclopropyl-N-[[(3S,4S)-4-[[cyclopropyl-[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate?

oxan-4-yl N-cyclopropyl-N-[[(3S,4S)-4-[[cyclopropyl-[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 559.70 g/mol, XLogP of 3.33, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl N-cyclopropyl-N-[[(3S,4S)-4-[[cyclopropyl-[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 59512474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).