tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate

C38H50N4O7 — CID 5327571

IUPACtert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C38H50N4O7/c1-38(2,3)49-37(46)40-31(23-26-9-5-4-6-10-26)35(44)34(36(45)41-33-30-12-8-7-11-28(30)24-32(33)43)39-25-27-13-15-29(16-14-27)48-22-19-42-17-20-47-21-18-42/h4-16,31-35,39,43-44H,17-25H2,1-3H3,(H,40,46)(H,41,45)/t31-,32+,33-,34+,35+/m0/s1
InChIKeyBWEGTAQVOZUNIS-IVFJIKSYSA-N
MW674.84 g/mol
LogP3.13
Rot. Bonds14

About tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate

tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate (PubChem CID 5327571) has the molecular formula C38H50N4O7 and a molecular weight of 674.84 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate
PubChem CID5327571
Molecular FormulaC38H50N4O7
Molecular Weight674.84 g/mol
Exact Mass674.37
IUPAC Nametert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C38H50N4O7/c1-38(2,3)49-37(46)40-31(23-26-9-5-4-6-10-26)35(44)34(36(45)41-33-30-12-8-7-11-28(30)24-32(33)43)39-25-27-13-15-29(16-14-27)48-22-19-42-17-20-47-21-18-42/h4-16,31-35,39,43-44H,17-25H2,1-3H3,(H,40,46)(H,41,45)/t31-,32+,33-,34+,35+/m0/s1
InChIKeyBWEGTAQVOZUNIS-IVFJIKSYSA-N
XLogP3.13
TPSA141.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.84
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-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,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate (CID 5327571) is tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate?
The InChIKey is BWEGTAQVOZUNIS-IVFJIKSYSA-N. The full InChI is InChI=1S/C38H50N4O7/c1-38(2,3)49-37(46)40-31(23-26-9-5-4-6-10-26)35(44)34(36(45)41-33-30-12-8-7-11-28(30)24-32(33)43)39-25-27-13-15-29(16-14-27)48-22-19-42-17-20-47-21-18-42/h4-16,31-35,39,43-44H,17-25H2,1-3H3,(H,40,46)(H,41,45)/t31-,32+,33-,34+,35+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate?
tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate has a molecular weight of 674.84 g/mol, XLogP of 3.13, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 5327571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).