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

C40H57N3O7 — CID 68643075

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

tert-butyl (3R,4R)-3-[[cyclopropyl-[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 68643075) has the molecular formula C40H57N3O7 and a molecular weight of 691.91 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[cyclopropyl-[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]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-[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 68643075
• Molecular Formula: C40H57N3O7
• Molecular Weight: 691.91 g/mol
• Exact Mass: 691.42
• IUPAC Name: tert-butyl (3R,4R)-3-[[cyclopropyl-[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]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)[C@H]2CCc3ccccc3C2)C2CC2)C(C)C)ccc1OC
• InChI: InChI=1S/C40H57N3O7/c1-27(2)42(37(44)31-15-18-35(48-7)36(22-31)49-20-10-19-47-6)25-32-23-41(39(46)50-40(3,4)5)24-33(32)26-43(34-16-17-34)38(45)30-14-13-28-11-8-9-12-29(28)21-30/h8-9,11-12,15,18,22,27,30,32-34H,10,13-14,16-17,19-21,23-26H2,1-7H3/t30-,32-,33-/m0/s1
• InChIKey: SROXPXUFUHZFRK-RGRQWMLTSA-N
• XLogP: 6.24
• TPSA: 97.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.91
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
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-[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]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-[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (CID 68643075) is tert-butyl (3R,4R)-3-[[cyclopropyl-[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]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-[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]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-[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]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)[C@H]2CCc3ccccc3C2)C2CC2)C(C)C)ccc1OC.

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

The InChIKey is SROXPXUFUHZFRK-RGRQWMLTSA-N. The full InChI is InChI=1S/C40H57N3O7/c1-27(2)42(37(44)31-15-18-35(48-7)36(22-31)49-20-10-19-47-6)25-32-23-41(39(46)50-40(3,4)5)24-33(32)26-43(34-16-17-34)38(45)30-14-13-28-11-8-9-12-29(28)21-30/h8-9,11-12,15,18,22,27,30,32-34H,10,13-14,16-17,19-21,23-26H2,1-7H3/t30-,32-,33-/m0/s1.

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

tert-butyl (3R,4R)-3-[[cyclopropyl-[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 691.91 g/mol, XLogP of 6.24, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-3-[[cyclopropyl-[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68643075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).