benzyl 2-cyclopropyl-4-[(3S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]butanoate

C34H48N2O6 — CID 163755947

About benzyl 2-cyclopropyl-4-[(3S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]butanoate

benzyl 2-cyclopropyl-4-[(3S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]butanoate (PubChem CID 163755947) has the molecular formula C34H48N2O6 and a molecular weight of 580.77 g/mol. Its IUPAC name is benzyl 2-cyclopropyl-4-[(3S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]butanoate.

Molecular Properties

• Compound Name: benzyl 2-cyclopropyl-4-[(3S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]butanoate
• PubChem CID: 163755947
• Molecular Formula: C34H48N2O6
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.35
• IUPAC Name: benzyl 2-cyclopropyl-4-[(3S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]butanoate
• SMILES: COCCCOc1cc(C(=O)N(CC2CNC[C@H]2CCC(C(=O)OCc2ccccc2)C2CC2)C(C)C)ccc1OC
• InChI: InChI=1S/C34H48N2O6/c1-24(2)36(33(37)27-14-16-31(40-4)32(19-27)41-18-8-17-39-3)22-29-21-35-20-28(29)13-15-30(26-11-12-26)34(38)42-23-25-9-6-5-7-10-25/h5-7,9-10,14,16,19,24,26,28-30,35H,8,11-13,15,17-18,20-23H2,1-4H3/t28-,29?,30?/m1/s1
• InChIKey: LUAHIACWPFSQBP-AYMNYOFFSA-N
• XLogP: 5.35
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	5.35
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 benzyl 2-cyclopropyl-4-[(3S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]butanoate?

The IUPAC name of benzyl 2-cyclopropyl-4-[(3S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]butanoate (CID 163755947) is benzyl 2-cyclopropyl-4-[(3S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]butanoate.

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

The canonical SMILES for benzyl 2-cyclopropyl-4-[(3S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]butanoate is COCCCOc1cc(C(=O)N(CC2CNC[C@H]2CCC(C(=O)OCc2ccccc2)C2CC2)C(C)C)ccc1OC.

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

The InChIKey is LUAHIACWPFSQBP-AYMNYOFFSA-N. The full InChI is InChI=1S/C34H48N2O6/c1-24(2)36(33(37)27-14-16-31(40-4)32(19-27)41-18-8-17-39-3)22-29-21-35-20-28(29)13-15-30(26-11-12-26)34(38)42-23-25-9-6-5-7-10-25/h5-7,9-10,14,16,19,24,26,28-30,35H,8,11-13,15,17-18,20-23H2,1-4H3/t28-,29?,30?/m1/s1.

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

benzyl 2-cyclopropyl-4-[(3S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]butanoate has a molecular weight of 580.77 g/mol, XLogP of 5.35, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-cyclopropyl-4-[(3S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]butanoate is sourced from PubChem (CID 163755947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).