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

C36H54N4O7 — CID 5479294

IUPACtert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(O)CN1CCOCC1
InChIInChI=1S/C36H54N4O7/c1-25(2)32(34(44)37-23-29(41)24-40-16-18-46-19-17-40)39-33(43)28(20-26-12-8-6-9-13-26)22-31(42)30(21-27-14-10-7-11-15-27)38-35(45)47-36(3,4)5/h6-15,25,28-32,41-42H,16-24H2,1-5H3,(H,37,44)(H,38,45)(H,39,43)/t28-,29?,30+,31+,32+/m1/s1
InChIKeyBVKOLKJKMVRTSB-QUMXDLMTSA-N
MW654.85 g/mol
LogP2.68
Rot. Bonds16

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

tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479294) has the molecular formula C36H54N4O7 and a molecular weight of 654.85 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-3-methyl-1-oxobutan-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)-1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID5479294
Molecular FormulaC36H54N4O7
Molecular Weight654.85 g/mol
Exact Mass654.40
IUPAC Nametert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(O)CN1CCOCC1
InChIInChI=1S/C36H54N4O7/c1-25(2)32(34(44)37-23-29(41)24-40-16-18-46-19-17-40)39-33(43)28(20-26-12-8-6-9-13-26)22-31(42)30(21-27-14-10-7-11-15-27)38-35(45)47-36(3,4)5/h6-15,25,28-32,41-42H,16-24H2,1-5H3,(H,37,44)(H,38,45)(H,39,43)/t28-,29?,30+,31+,32+/m1/s1
InChIKeyBVKOLKJKMVRTSB-QUMXDLMTSA-N
XLogP2.68
TPSA149.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.85
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

L-685,458
CID 5479543
tert-butyl N-[(1S,2S,4R)-5-[[(1S)-4-amino-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1,4-dibenzyl-2-hydroxy-5-oxo-pentyl]carbamate
CID 468045
(5(S)-(t-Butyloxycarbonylamino)-4(S)-hydroxy-6-phenyl-2(R)-(3-phenylprop-2-en-1-yl)hexanoyl)-L-leucyl-L-phenylalaninamide
CID 5327463
L 682679
CID 5464378
Skf 107457
CID 444196
Mmi-175
CID 449218
Tasipeptin B
CID 9987747
Cgp-53437
CID 5480679
N-{(2s,3s)-3-[(Tert-Butoxycarbonyl)amino]-2-Hydroxy-4-Phenylbutyl}-L-Phenylalanyl-L-Alpha-Glutamyl-L-Phenylalaninamide
CID 445704
Boc-Phe-Phe-CH2Ph-Leu-Phe-NH2
CID 452601
tert-butyl N-[(2S,3S,5R)-5-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-hydroxy-1-phenyl-5-[(4-phenylphenyl)methyl]pentan-2-yl]carbamate
CID 453875
N-{(2r,3s)-3-[(Tert-Butoxycarbonyl)amino]-2-Hydroxy-4-Phenylbutyl}-L-Phenylalanyl-L-Alpha-Glutamyl-L-Phenylalaninamide
CID 468049

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-3-methyl-1-oxobutan-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)-1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479294) is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-3-methyl-1-oxobutan-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)-1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-3-methyl-1-oxobutan-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)-1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(O)CN1CCOCC1.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is BVKOLKJKMVRTSB-QUMXDLMTSA-N. The full InChI is InChI=1S/C36H54N4O7/c1-25(2)32(34(44)37-23-29(41)24-40-16-18-46-19-17-40)39-33(43)28(20-26-12-8-6-9-13-26)22-31(42)30(21-27-14-10-7-11-15-27)38-35(45)47-36(3,4)5/h6-15,25,28-32,41-42H,16-24H2,1-5H3,(H,37,44)(H,38,45)(H,39,43)/t28-,29?,30+,31+,32+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 654.85 g/mol, XLogP of 2.68, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).