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

C38H47N3O8 — CID 127034137

IUPACtert-butyl N-[(2S,3S)-5-[[(2S)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIInChI=1S/C38H47N3O8/c1-38(2,3)49-37(45)41-28(19-25-13-7-4-8-14-25)31(42)21-33(43)39-29(20-26-15-9-5-10-16-26)36(44)40-30-23-47-35-32(24-48-34(30)35)46-22-27-17-11-6-12-18-27/h4-18,28-32,34-35,42H,19-24H2,1-3H3,(H,39,43)(H,40,44)(H,41,45)/t28-,29-,30-,31-,32+,34+,35+/m0/s1
InChIKeyKGUNZQVBQFBPPH-ZPGSRUDBSA-N
MW673.81 g/mol
LogP3.47
Rot. Bonds14

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

tert-butyl N-[(2S,3S)-5-[[(2S)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate (PubChem CID 127034137) has the molecular formula C38H47N3O8 and a molecular weight of 673.81 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-5-[[(2S)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-5-[[(2S)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate
PubChem CID127034137
Molecular FormulaC38H47N3O8
Molecular Weight673.81 g/mol
Exact Mass673.34
IUPAC Nametert-butyl N-[(2S,3S)-5-[[(2S)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIInChI=1S/C38H47N3O8/c1-38(2,3)49-37(45)41-28(19-25-13-7-4-8-14-25)31(42)21-33(43)39-29(20-26-15-9-5-10-16-26)36(44)40-30-23-47-35-32(24-48-34(30)35)46-22-27-17-11-6-12-18-27/h4-18,28-32,34-35,42H,19-24H2,1-3H3,(H,39,43)(H,40,44)(H,41,45)/t28-,29-,30-,31-,32+,34+,35+/m0/s1
InChIKeyKGUNZQVBQFBPPH-ZPGSRUDBSA-N
XLogP3.47
TPSA144.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.81
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S,3S)-5-[[(2S)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-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)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-5-[[(2S)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate (CID 127034137) is tert-butyl N-[(2S,3S)-5-[[(2S)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-5-[[(2S)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-5-[[(2S)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=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)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate?
The InChIKey is KGUNZQVBQFBPPH-ZPGSRUDBSA-N. The full InChI is InChI=1S/C38H47N3O8/c1-38(2,3)49-37(45)41-28(19-25-13-7-4-8-14-25)31(42)21-33(43)39-29(20-26-15-9-5-10-16-26)36(44)40-30-23-47-35-32(24-48-34(30)35)46-22-27-17-11-6-12-18-27/h4-18,28-32,34-35,42H,19-24H2,1-3H3,(H,39,43)(H,40,44)(H,41,45)/t28-,29-,30-,31-,32+,34+,35+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-5-[[(2S)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-5-[[(2S)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate has a molecular weight of 673.81 g/mol, XLogP of 3.47, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-5-[[(2S)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 127034137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).