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

C30H47N3O6 — CID 11852841

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

N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide (PubChem CID 11852841) has the molecular formula C30H47N3O6 and a molecular weight of 545.72 g/mol. Its IUPAC name is N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide
• PubChem CID: 11852841
• Molecular Formula: C30H47N3O6
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.35
• IUPAC Name: N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)C2CCOCC2)C2CC2)C(C)C)ccc1OC
• InChI: InChI=1S/C30H47N3O6/c1-21(2)32(30(35)23-6-9-27(37-4)28(16-23)39-13-5-12-36-3)19-24-17-31-18-25(24)20-33(26-7-8-26)29(34)22-10-14-38-15-11-22/h6,9,16,21-22,24-26,31H,5,7-8,10-15,17-20H2,1-4H3/t24-,25-/m0/s1
• InChIKey: ZFNRASGDNFVNDK-DQEYMECFSA-N
• XLogP: 3.21
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	3.21
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 N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide?

The IUPAC name of N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide (CID 11852841) is N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide.

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

The canonical SMILES for N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)C2CCOCC2)C2CC2)C(C)C)ccc1OC.

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

The InChIKey is ZFNRASGDNFVNDK-DQEYMECFSA-N. The full InChI is InChI=1S/C30H47N3O6/c1-21(2)32(30(35)23-6-9-27(37-4)28(16-23)39-13-5-12-36-3)19-24-17-31-18-25(24)20-33(26-7-8-26)29(34)22-10-14-38-15-11-22/h6,9,16,21-22,24-26,31H,5,7-8,10-15,17-20H2,1-4H3/t24-,25-/m0/s1.

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

N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide has a molecular weight of 545.72 g/mol, XLogP of 3.21, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 11852841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).