tert-butyl N-[(2S,3S)-5-[(2S)-2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate

C34H45N3O8 — CID 127033292

IUPACtert-butyl N-[(2S,3S)-5-[(2S)-2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N1CCC[C@H]1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIInChI=1S/C34H45N3O8/c1-34(2,3)45-33(41)36-24(17-22-11-6-4-7-12-22)27(38)18-29(39)37-16-10-15-26(37)32(40)35-25-20-43-31-28(21-44-30(25)31)42-19-23-13-8-5-9-14-23/h4-9,11-14,24-28,30-31,38H,10,15-21H2,1-3H3,(H,35,40)(H,36,41)/t24-,25-,26-,27-,28+,30+,31+/m0/s1
InChIKeyCLGQIKCWVOKWJI-KPWKWFBESA-N
MW623.75 g/mol
LogP2.73
Rot. Bonds11

About tert-butyl N-[(2S,3S)-5-[(2S)-2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate

tert-butyl N-[(2S,3S)-5-[(2S)-2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate (PubChem CID 127033292) has the molecular formula C34H45N3O8 and a molecular weight of 623.75 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-5-[(2S)-2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-5-[(2S)-2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate
PubChem CID127033292
Molecular FormulaC34H45N3O8
Molecular Weight623.75 g/mol
Exact Mass623.32
IUPAC Nametert-butyl N-[(2S,3S)-5-[(2S)-2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N1CCC[C@H]1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIInChI=1S/C34H45N3O8/c1-34(2,3)45-33(41)36-24(17-22-11-6-4-7-12-22)27(38)18-29(39)37-16-10-15-26(37)32(40)35-25-20-43-31-28(21-44-30(25)31)42-19-23-13-8-5-9-14-23/h4-9,11-14,24-28,30-31,38H,10,15-21H2,1-3H3,(H,35,40)(H,36,41)/t24-,25-,26-,27-,28+,30+,31+/m0/s1
InChIKeyCLGQIKCWVOKWJI-KPWKWFBESA-N
XLogP2.73
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.75
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S,3S)-5-[(2S)-2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-5-[(2S)-2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-5-[(2S)-2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate (CID 127033292) is tert-butyl N-[(2S,3S)-5-[(2S)-2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-5-[(2S)-2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-5-[(2S)-2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N1CCC[C@H]1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3S)-5-[(2S)-2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate?
The InChIKey is CLGQIKCWVOKWJI-KPWKWFBESA-N. The full InChI is InChI=1S/C34H45N3O8/c1-34(2,3)45-33(41)36-24(17-22-11-6-4-7-12-22)27(38)18-29(39)37-16-10-15-26(37)32(40)35-25-20-43-31-28(21-44-30(25)31)42-19-23-13-8-5-9-14-23/h4-9,11-14,24-28,30-31,38H,10,15-21H2,1-3H3,(H,35,40)(H,36,41)/t24-,25-,26-,27-,28+,30+,31+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-5-[(2S)-2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-5-[(2S)-2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate has a molecular weight of 623.75 g/mol, XLogP of 2.73, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-5-[(2S)-2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 127033292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).