tert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C37H49N3O5 — CID 70049294

IUPACtert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C37H49N3O5/c1-26(2)21-32(39-36(44)45-37(3,4)5)35(43)40(25-29-19-13-8-14-20-29)34(42)30(22-27-15-9-6-10-16-27)24-33(41)31(38)23-28-17-11-7-12-18-28/h6-20,26,30-33,41H,21-25,38H2,1-5H3,(H,39,44)/t30-,31+,32?,33+/m1/s1
InChIKeyDIJYCXQNJMUBOY-DYRNCJCTSA-N
MW615.82 g/mol
LogP5.66
Rot. Bonds14

About tert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 70049294) has the molecular formula C37H49N3O5 and a molecular weight of 615.82 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID70049294
Molecular FormulaC37H49N3O5
Molecular Weight615.82 g/mol
Exact Mass615.37
IUPAC Nametert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C37H49N3O5/c1-26(2)21-32(39-36(44)45-37(3,4)5)35(43)40(25-29-19-13-8-14-20-29)34(42)30(22-27-15-9-6-10-16-27)24-33(41)31(38)23-28-17-11-7-12-18-28/h6-20,26,30-33,41H,21-25,38H2,1-5H3,(H,39,44)/t30-,31+,32?,33+/m1/s1
InChIKeyDIJYCXQNJMUBOY-DYRNCJCTSA-N
XLogP5.66
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.82
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70048057
methyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 132581418
tert-butyl N-[(2S,3S,5R)-6-[(2-aminoacetyl)-(2,2-dimethylpropyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70047751
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 127261982
tert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 132581420
tert-butyl N-[(2S,3R)-6-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 134692744
tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 102037504
tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S,3S)-2-amino-3-methylpentanoyl]carbamate
CID 54402097
tert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid
CID 19068494
tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-2-benzyl-6-cyclohexyl-4-hydroxyhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70047603
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 70049294) is tert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is DIJYCXQNJMUBOY-DYRNCJCTSA-N. The full InChI is InChI=1S/C37H49N3O5/c1-26(2)21-32(39-36(44)45-37(3,4)5)35(43)40(25-29-19-13-8-14-20-29)34(42)30(22-27-15-9-6-10-16-27)24-33(41)31(38)23-28-17-11-7-12-18-28/h6-20,26,30-33,41H,21-25,38H2,1-5H3,(H,39,44)/t30-,31+,32?,33+/m1/s1.
What are the key properties of tert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 615.82 g/mol, XLogP of 5.66, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 70049294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).