tert-butyl (3R,4R)-3-[cyclopropyl-[[methyl(phenyl)carbamoyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate

C37H54N4O7 — CID 68615830

About tert-butyl (3R,4R)-3-[cyclopropyl-[[methyl(phenyl)carbamoyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-[cyclopropyl-[[methyl(phenyl)carbamoyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 68615830) has the molecular formula C37H54N4O7 and a molecular weight of 666.86 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[cyclopropyl-[[methyl(phenyl)carbamoyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-3-[cyclopropyl-[[methyl(phenyl)carbamoyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 68615830
• Molecular Formula: C37H54N4O7
• Molecular Weight: 666.86 g/mol
• Exact Mass: 666.40
• IUPAC Name: tert-butyl (3R,4R)-3-[cyclopropyl-[[methyl(phenyl)carbamoyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(NC(=O)N(C)c2ccccc2)C2CC2)C(C)C)ccc1OC
• InChI: InChI=1S/C37H54N4O7/c1-25(2)41(34(42)27-17-18-31(46-8)32(21-27)47-20-12-19-45-7)23-28-22-40(36(44)48-37(3,4)5)24-30(28)33(26-15-16-26)38-35(43)39(6)29-13-10-9-11-14-29/h9-11,13-14,17-18,21,25-26,28,30,33H,12,15-16,19-20,22-24H2,1-8H3,(H,38,43)/t28-,30-,33?/m0/s1
• InChIKey: GDQAITFYQJNWQU-WIIQMBFNSA-N
• XLogP: 6.07
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.86
LogP ≤ 5	6.07
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 tert-butyl (3R,4R)-3-[cyclopropyl-[[methyl(phenyl)carbamoyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-3-[cyclopropyl-[[methyl(phenyl)carbamoyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (CID 68615830) is tert-butyl (3R,4R)-3-[cyclopropyl-[[methyl(phenyl)carbamoyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-3-[cyclopropyl-[[methyl(phenyl)carbamoyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-3-[cyclopropyl-[[methyl(phenyl)carbamoyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate is COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(NC(=O)N(C)c2ccccc2)C2CC2)C(C)C)ccc1OC.

What is the InChIKey of tert-butyl (3R,4R)-3-[cyclopropyl-[[methyl(phenyl)carbamoyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is GDQAITFYQJNWQU-WIIQMBFNSA-N. The full InChI is InChI=1S/C37H54N4O7/c1-25(2)41(34(42)27-17-18-31(46-8)32(21-27)47-20-12-19-45-7)23-28-22-40(36(44)48-37(3,4)5)24-30(28)33(26-15-16-26)38-35(43)39(6)29-13-10-9-11-14-29/h9-11,13-14,17-18,21,25-26,28,30,33H,12,15-16,19-20,22-24H2,1-8H3,(H,38,43)/t28-,30-,33?/m0/s1.

What are the key properties of tert-butyl (3R,4R)-3-[cyclopropyl-[[methyl(phenyl)carbamoyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?

tert-butyl (3R,4R)-3-[cyclopropyl-[[methyl(phenyl)carbamoyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 666.86 g/mol, XLogP of 6.07, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-3-[cyclopropyl-[[methyl(phenyl)carbamoyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68615830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).