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

C33H51N3O8 — CID 5327441

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(O)COc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H51N3O8/c1-22(37)21-42-25-15-13-24(14-16-25)18-27(36-31(41)44-33(5,6)7)29(39)20-34-19-28(38)26(17-23-11-9-8-10-12-23)35-30(40)43-32(2,3)4/h8-16,22,26-29,34,37-39H,17-21H2,1-7H3,(H,35,40)(H,36,41)/t22?,26-,27-,28+,29+/m0/s1
InChIKeySPEPPPKXFJRIFN-PNJHWDESSA-N
MW617.78 g/mol
LogP3.33
Rot. Bonds15

About tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxypropoxy)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-hydroxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 5327441) has the molecular formula C33H51N3O8 and a molecular weight of 617.78 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxypropoxy)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-hydroxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
PubChem CID5327441
Molecular FormulaC33H51N3O8
Molecular Weight617.78 g/mol
Exact Mass617.37
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(O)COc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H51N3O8/c1-22(37)21-42-25-15-13-24(14-16-25)18-27(36-31(41)44-33(5,6)7)29(39)20-34-19-28(38)26(17-23-11-9-8-10-12-23)35-30(40)43-32(2,3)4/h8-16,22,26-29,34,37-39H,17-21H2,1-7H3,(H,35,40)(H,36,41)/t22?,26-,27-,28+,29+/m0/s1
InChIKeySPEPPPKXFJRIFN-PNJHWDESSA-N
XLogP3.33
TPSA158.61 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 53.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxypropoxy)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-hydroxypropoxy)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-hydroxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate (CID 5327441) is tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxypropoxy)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-hydroxypropoxy)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-hydroxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate is CC(O)COc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is SPEPPPKXFJRIFN-PNJHWDESSA-N. The full InChI is InChI=1S/C33H51N3O8/c1-22(37)21-42-25-15-13-24(14-16-25)18-27(36-31(41)44-33(5,6)7)29(39)20-34-19-28(38)26(17-23-11-9-8-10-12-23)35-30(40)43-32(2,3)4/h8-16,22,26-29,34,37-39H,17-21H2,1-7H3,(H,35,40)(H,36,41)/t22?,26-,27-,28+,29+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxypropoxy)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-hydroxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 617.78 g/mol, XLogP of 3.33, 15 rotatable bonds, 6 hydrogen bond donors, and 9 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-hydroxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 5327441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).