tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(E,2R,3R)-2-hydroxy-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]amino]-1-phenylbutan-2-yl]carbamate

C32H47N3O7 — CID 6475783

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-4-[[(E,2R,3R)-2-hydroxy-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@@H](C/C=C/c1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H47N3O7/c1-31(2,3)41-29(39)34-25(14-10-13-22-15-17-24(36)18-16-22)27(37)20-33-21-28(38)26(19-23-11-8-7-9-12-23)35-30(40)42-32(4,5)6/h7-13,15-18,25-28,33,36-38H,14,19-21H2,1-6H3,(H,34,39)(H,35,40)/b13-10+/t25-,26+,27-,28-/m1/s1
InChIKeyKCCYTWPOEMCZIC-YOMQJLFYSA-N
MW585.74 g/mol
LogP4.14
Rot. Bonds13

About tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(E,2R,3R)-2-hydroxy-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]amino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(E,2R,3R)-2-hydroxy-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 6475783) has the molecular formula C32H47N3O7 and a molecular weight of 585.74 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(E,2R,3R)-2-hydroxy-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[[(E,2R,3R)-2-hydroxy-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]amino]-1-phenylbutan-2-yl]carbamate
PubChem CID6475783
Molecular FormulaC32H47N3O7
Molecular Weight585.74 g/mol
Exact Mass585.34
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[[(E,2R,3R)-2-hydroxy-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@@H](C/C=C/c1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H47N3O7/c1-31(2,3)41-29(39)34-25(14-10-13-22-15-17-24(36)18-16-22)27(37)20-33-21-28(38)26(19-23-11-8-7-9-12-23)35-30(40)42-32(4,5)6/h7-13,15-18,25-28,33,36-38H,14,19-21H2,1-6H3,(H,34,39)(H,35,40)/b13-10+/t25-,26+,27-,28-/m1/s1
InChIKeyKCCYTWPOEMCZIC-YOMQJLFYSA-N
XLogP4.14
TPSA149.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.74
LogP ≤ 54.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(E,2R,3R)-2-hydroxy-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]amino]-1-phenylbutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(E,2R,3R)-2-hydroxy-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(E,2R,3R)-2-hydroxy-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]amino]-1-phenylbutan-2-yl]carbamate (CID 6475783) is tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(E,2R,3R)-2-hydroxy-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(E,2R,3R)-2-hydroxy-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(E,2R,3R)-2-hydroxy-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]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](C/C=C/c1ccc(O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(E,2R,3R)-2-hydroxy-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is KCCYTWPOEMCZIC-YOMQJLFYSA-N. The full InChI is InChI=1S/C32H47N3O7/c1-31(2,3)41-29(39)34-25(14-10-13-22-15-17-24(36)18-16-22)27(37)20-33-21-28(38)26(19-23-11-8-7-9-12-23)35-30(40)42-32(4,5)6/h7-13,15-18,25-28,33,36-38H,14,19-21H2,1-6H3,(H,34,39)(H,35,40)/b13-10+/t25-,26+,27-,28-/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(E,2R,3R)-2-hydroxy-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]amino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(E,2R,3R)-2-hydroxy-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 585.74 g/mol, XLogP of 4.14, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(E,2R,3R)-2-hydroxy-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 6475783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).