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

C37H53N3O8 — CID 91107465

IUPACtert-butyl (3S,4S)-3-[2-[benzyl(cyclopropyl)amino]-2-oxoethoxy]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
SMILESCOCCCOc1cc(C(=O)N(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2OCC(=O)N(Cc2ccccc2)C2CC2)C(C)C)ccc1OC
InChIInChI=1S/C37H53N3O8/c1-26(2)39(35(42)28-14-17-31(45-7)32(20-28)46-19-11-18-44-6)23-29-22-38(36(43)48-37(3,4)5)24-33(29)47-25-34(41)40(30-15-16-30)21-27-12-9-8-10-13-27/h8-10,12-14,17,20,26,29-30,33H,11,15-16,18-19,21-25H2,1-7H3/t29-,33-/m1/s1
InChIKeyPUWOBVKVGGRICF-CYTLCNBWSA-N
MW667.84 g/mol
LogP5.40
Rot. Bonds16

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

tert-butyl (3S,4S)-3-[2-[benzyl(cyclopropyl)amino]-2-oxoethoxy]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 91107465) has the molecular formula C37H53N3O8 and a molecular weight of 667.84 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[2-[benzyl(cyclopropyl)amino]-2-oxoethoxy]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[2-[benzyl(cyclopropyl)amino]-2-oxoethoxy]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID91107465
Molecular FormulaC37H53N3O8
Molecular Weight667.84 g/mol
Exact Mass667.38
IUPAC Nametert-butyl (3S,4S)-3-[2-[benzyl(cyclopropyl)amino]-2-oxoethoxy]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
SMILESCOCCCOc1cc(C(=O)N(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2OCC(=O)N(Cc2ccccc2)C2CC2)C(C)C)ccc1OC
InChIInChI=1S/C37H53N3O8/c1-26(2)39(35(42)28-14-17-31(45-7)32(20-28)46-19-11-18-44-6)23-29-22-38(36(43)48-37(3,4)5)24-33(29)47-25-34(41)40(30-15-16-30)21-27-12-9-8-10-13-27/h8-10,12-14,17,20,26,29-30,33H,11,15-16,18-19,21-25H2,1-7H3/t29-,33-/m1/s1
InChIKeyPUWOBVKVGGRICF-CYTLCNBWSA-N
XLogP5.40
TPSA107.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.84
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[2-[benzyl(cyclopropyl)amino]-2-oxoethoxy]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[2-[benzyl(cyclopropyl)amino]-2-oxoethoxy]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (CID 91107465) is tert-butyl (3S,4S)-3-[2-[benzyl(cyclopropyl)amino]-2-oxoethoxy]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[2-[benzyl(cyclopropyl)amino]-2-oxoethoxy]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[2-[benzyl(cyclopropyl)amino]-2-oxoethoxy]-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]2OCC(=O)N(Cc2ccccc2)C2CC2)C(C)C)ccc1OC.
What is the InChIKey of tert-butyl (3S,4S)-3-[2-[benzyl(cyclopropyl)amino]-2-oxoethoxy]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is PUWOBVKVGGRICF-CYTLCNBWSA-N. The full InChI is InChI=1S/C37H53N3O8/c1-26(2)39(35(42)28-14-17-31(45-7)32(20-28)46-19-11-18-44-6)23-29-22-38(36(43)48-37(3,4)5)24-33(29)47-25-34(41)40(30-15-16-30)21-27-12-9-8-10-13-27/h8-10,12-14,17,20,26,29-30,33H,11,15-16,18-19,21-25H2,1-7H3/t29-,33-/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-[2-[benzyl(cyclopropyl)amino]-2-oxoethoxy]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[2-[benzyl(cyclopropyl)amino]-2-oxoethoxy]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 667.84 g/mol, XLogP of 5.40, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[2-[benzyl(cyclopropyl)amino]-2-oxoethoxy]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91107465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).