tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-2-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate

C37H52N4O8 — CID 10794668

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-2-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(O)c2ccccn2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C37H52N4O8/c1-36(2,3)48-34(45)40-29(20-25-12-8-7-9-13-25)31(42)22-38-23-32(43)30(41-35(46)49-37(4,5)6)21-26-15-17-27(18-16-26)47-24-33(44)28-14-10-11-19-39-28/h7-19,29-33,38,42-44H,20-24H2,1-6H3,(H,40,45)(H,41,46)/t29-,30-,31+,32+,33?/m0/s1
InChIKeyRXDAGJSEFYHYBT-LUPTZNFISA-N
MW680.84 g/mol
LogP4.08
Rot. Bonds16

About tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-2-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-2-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 10794668) has the molecular formula C37H52N4O8 and a molecular weight of 680.84 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-2-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-2-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
PubChem CID10794668
Molecular FormulaC37H52N4O8
Molecular Weight680.84 g/mol
Exact Mass680.38
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-2-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(O)c2ccccn2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C37H52N4O8/c1-36(2,3)48-34(45)40-29(20-25-12-8-7-9-13-25)31(42)22-38-23-32(43)30(41-35(46)49-37(4,5)6)21-26-15-17-27(18-16-26)47-24-33(44)28-14-10-11-19-39-28/h7-19,29-33,38,42-44H,20-24H2,1-6H3,(H,40,45)(H,41,46)/t29-,30-,31+,32+,33?/m0/s1
InChIKeyRXDAGJSEFYHYBT-LUPTZNFISA-N
XLogP4.08
TPSA171.50 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 54.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-2-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-2-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-2-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate (CID 10794668) is tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-2-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-2-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-2-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(O)c2ccccn2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-2-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is RXDAGJSEFYHYBT-LUPTZNFISA-N. The full InChI is InChI=1S/C37H52N4O8/c1-36(2,3)48-34(45)40-29(20-25-12-8-7-9-13-25)31(42)22-38-23-32(43)30(41-35(46)49-37(4,5)6)21-26-15-17-27(18-16-26)47-24-33(44)28-14-10-11-19-39-28/h7-19,29-33,38,42-44H,20-24H2,1-6H3,(H,40,45)(H,41,46)/t29-,30-,31+,32+,33?/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-2-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-2-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 680.84 g/mol, XLogP of 4.08, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-2-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 10794668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).