N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C₃₅H₄₆N₄O₅ — CID 91043513

About N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 91043513) has the molecular formula C₃₅H₄₆N₄O₅ and a molecular weight of 602.78 g/mol. Its IUPAC name is N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• PubChem CID: 91043513
• Molecular Formula: C₃₅H₄₆N₄O₅
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.35
• IUPAC Name: N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@@H]2CN(C(=O)Nc2cccc3ccccc23)C2CC2)C(C)C)ccc1OC
• InChI: InChI=1S/C35H46N4O5/c1-24(2)38(34(40)26-13-16-32(43-4)33(19-26)44-18-8-17-42-3)22-27-20-36-21-28(27)23-39(29-14-15-29)35(41)37-31-12-7-10-25-9-5-6-11-30(25)31/h5-7,9-13,16,19,24,27-29,36H,8,14-15,17-18,20-23H2,1-4H3,(H,37,41)/t27-,28+/m0/s1
• InChIKey: NMOGWZRLTKOPDS-WUFINQPMSA-N
• XLogP: 5.65
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The IUPAC name of N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 91043513) is N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The canonical SMILES for N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@@H]2CN(C(=O)Nc2cccc3ccccc23)C2CC2)C(C)C)ccc1OC.

What is the InChIKey of N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The InChIKey is NMOGWZRLTKOPDS-WUFINQPMSA-N. The full InChI is InChI=1S/C35H46N4O5/c1-24(2)38(34(40)26-13-16-32(43-4)33(19-26)44-18-8-17-42-3)22-27-20-36-21-28(27)23-39(29-14-15-29)35(41)37-31-12-7-10-25-9-5-6-11-30(25)31/h5-7,9-13,16,19,24,27-29,36H,8,14-15,17-18,20-23H2,1-4H3,(H,37,41)/t27-,28+/m0/s1.

What are the key properties of N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 602.78 g/mol, XLogP of 5.65, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 91043513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91043513 — identifiers, structure, computed properties (public domain)

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