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]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate

C34H47N3O8 — CID 127033291

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]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIInChI=1S/C34H47N3O8/c1-21(2)29(32(40)35-25-19-43-31-27(20-44-30(25)31)42-18-23-14-10-7-11-15-23)37-28(39)17-26(38)24(16-22-12-8-6-9-13-22)36-33(41)45-34(3,4)5/h6-15,21,24-27,29-31,38H,16-20H2,1-5H3,(H,35,40)(H,36,41)(H,37,39)/t24-,25-,26-,27+,29-,30+,31+/m0/s1
InChIKeyHXCLLLLTYYSJTA-MRGHRIBBSA-N
MW625.76 g/mol
LogP2.88
Rot. Bonds13

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]-3-methyl-1-oxobutan-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]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate (PubChem CID 127033291) has the molecular formula C34H47N3O8 and a molecular weight of 625.76 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]-3-methyl-1-oxobutan-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]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate
PubChem CID127033291
Molecular FormulaC34H47N3O8
Molecular Weight625.76 g/mol
Exact Mass625.34
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]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIInChI=1S/C34H47N3O8/c1-21(2)29(32(40)35-25-19-43-31-27(20-44-30(25)31)42-18-23-14-10-7-11-15-23)37-28(39)17-26(38)24(16-22-12-8-6-9-13-22)36-33(41)45-34(3,4)5/h6-15,21,24-27,29-31,38H,16-20H2,1-5H3,(H,35,40)(H,36,41)(H,37,39)/t24-,25-,26-,27+,29-,30+,31+/m0/s1
InChIKeyHXCLLLLTYYSJTA-MRGHRIBBSA-N
XLogP2.88
TPSA144.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.76
LogP ≤ 52.88
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]-3-methyl-1-oxobutan-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]-3-methyl-1-oxobutan-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]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate (CID 127033291) 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]-3-methyl-1-oxobutan-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]-3-methyl-1-oxobutan-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]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate is CC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)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]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate?
The InChIKey is HXCLLLLTYYSJTA-MRGHRIBBSA-N. The full InChI is InChI=1S/C34H47N3O8/c1-21(2)29(32(40)35-25-19-43-31-27(20-44-30(25)31)42-18-23-14-10-7-11-15-23)37-28(39)17-26(38)24(16-22-12-8-6-9-13-22)36-33(41)45-34(3,4)5/h6-15,21,24-27,29-31,38H,16-20H2,1-5H3,(H,35,40)(H,36,41)(H,37,39)/t24-,25-,26-,27+,29-,30+,31+/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]-3-methyl-1-oxobutan-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]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate has a molecular weight of 625.76 g/mol, XLogP of 2.88, 13 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]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 127033291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).