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

C38H55N3O8 — CID 68618061

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

tert-butyl (3R,4R)-3-[[cyclopropyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 68618061) has the molecular formula C38H55N3O8 and a molecular weight of 681.87 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[cyclopropyl-[2-(4-methoxyphenyl)acetyl]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-[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 68618061
• Molecular Formula: C38H55N3O8
• Molecular Weight: 681.87 g/mol
• Exact Mass: 681.40
• IUPAC Name: tert-butyl (3R,4R)-3-[[cyclopropyl-[2-(4-methoxyphenyl)acetyl]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]2CN(C(=O)Cc2ccc(OC)cc2)C2CC2)C(C)C)ccc1OC
• InChI: InChI=1S/C38H55N3O8/c1-26(2)40(36(43)28-12-17-33(47-8)34(21-28)48-19-9-18-45-6)24-29-22-39(37(44)49-38(3,4)5)23-30(29)25-41(31-13-14-31)35(42)20-27-10-15-32(46-7)16-11-27/h10-12,15-17,21,26,29-31H,9,13-14,18-20,22-25H2,1-8H3/t29-,30-/m0/s1
• InChIKey: AYHXQEVNLKQSBY-KYJUHHDHSA-N
• XLogP: 5.69
• TPSA: 107.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.87
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[2-(4-methoxyphenyl)acetyl]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-[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (CID 68618061) is tert-butyl (3R,4R)-3-[[cyclopropyl-[2-(4-methoxyphenyl)acetyl]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-[2-(4-methoxyphenyl)acetyl]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-[2-(4-methoxyphenyl)acetyl]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]2CN(C(=O)Cc2ccc(OC)cc2)C2CC2)C(C)C)ccc1OC.

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

The InChIKey is AYHXQEVNLKQSBY-KYJUHHDHSA-N. The full InChI is InChI=1S/C38H55N3O8/c1-26(2)40(36(43)28-12-17-33(47-8)34(21-28)48-19-9-18-45-6)24-29-22-39(37(44)49-38(3,4)5)23-30(29)25-41(31-13-14-31)35(42)20-27-10-15-32(46-7)16-11-27/h10-12,15-17,21,26,29-31H,9,13-14,18-20,22-25H2,1-8H3/t29-,30-/m0/s1.

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

tert-butyl (3R,4R)-3-[[cyclopropyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 681.87 g/mol, XLogP of 5.69, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-3-[[cyclopropyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68618061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).