tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

C38H51N3O5 — CID 5479252

IUPACtert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCc1ccccc1
InChIInChI=1S/C38H51N3O5/c1-27(2)23-33(36(44)39-22-21-28-15-9-6-10-16-28)40-35(43)31(24-29-17-11-7-12-18-29)26-34(42)32(25-30-19-13-8-14-20-30)41-37(45)46-38(3,4)5/h6-20,27,31-34,42H,21-26H2,1-5H3,(H,39,44)(H,40,43)(H,41,45)/t31-,32+,33+,34+/m1/s1
InChIKeyDWSUULFDMUNPJU-WNQXLSPZSA-N
MW629.84 g/mol
LogP5.62
Rot. Bonds16

About tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479252) has the molecular formula C38H51N3O5 and a molecular weight of 629.84 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID5479252
Molecular FormulaC38H51N3O5
Molecular Weight629.84 g/mol
Exact Mass629.38
IUPAC Nametert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCc1ccccc1
InChIInChI=1S/C38H51N3O5/c1-27(2)23-33(36(44)39-22-21-28-15-9-6-10-16-28)40-35(43)31(24-29-17-11-7-12-18-29)26-34(42)32(25-30-19-13-8-14-20-30)41-37(45)46-38(3,4)5/h6-20,27,31-34,42H,21-26H2,1-5H3,(H,39,44)(H,40,43)(H,41,45)/t31-,32+,33+,34+/m1/s1
InChIKeyDWSUULFDMUNPJU-WNQXLSPZSA-N
XLogP5.62
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.84
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479252) is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is DWSUULFDMUNPJU-WNQXLSPZSA-N. The full InChI is InChI=1S/C38H51N3O5/c1-27(2)23-33(36(44)39-22-21-28-15-9-6-10-16-28)40-35(43)31(24-29-17-11-7-12-18-29)26-34(42)32(25-30-19-13-8-14-20-30)41-37(45)46-38(3,4)5/h6-20,27,31-34,42H,21-26H2,1-5H3,(H,39,44)(H,40,43)(H,41,45)/t31-,32+,33+,34+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 629.84 g/mol, XLogP of 5.62, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).