2-methylpropyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate

C29H47N3O6 — CID 59512286

About 2-methylpropyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate

2-methylpropyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 59512286) has the molecular formula C29H47N3O6 and a molecular weight of 533.71 g/mol. Its IUPAC name is 2-methylpropyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
• PubChem CID: 59512286
• Molecular Formula: C29H47N3O6
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.35
• IUPAC Name: 2-methylpropyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)OCC(C)C)C2CC2)C(C)C)ccc1OC
• InChI: InChI=1S/C29H47N3O6/c1-20(2)19-38-29(34)32(25-9-10-25)18-24-16-30-15-23(24)17-31(21(3)4)28(33)22-8-11-26(36-6)27(14-22)37-13-7-12-35-5/h8,11,14,20-21,23-25,30H,7,9-10,12-13,15-19H2,1-6H3/t23-,24-/m0/s1
• InChIKey: KCRZIPJYNYBOLW-ZEQRLZLVSA-N
• XLogP: 4.05
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?

The IUPAC name of 2-methylpropyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate (CID 59512286) is 2-methylpropyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?

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

What is the InChIKey of 2-methylpropyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?

The InChIKey is KCRZIPJYNYBOLW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H47N3O6/c1-20(2)19-38-29(34)32(25-9-10-25)18-24-16-30-15-23(24)17-31(21(3)4)28(33)22-8-11-26(36-6)27(14-22)37-13-7-12-35-5/h8,11,14,20-21,23-25,30H,7,9-10,12-13,15-19H2,1-6H3/t23-,24-/m0/s1.

What are the key properties of 2-methylpropyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?

2-methylpropyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 533.71 g/mol, XLogP of 4.05, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 59512286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).