tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexanoyl]-N-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]carbamate

C45H66N4O6Si — CID 54264990

IUPACtert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexanoyl]-N-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]carbamate
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccccc1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C45H66N4O6Si/c1-31(2)26-37(47)40(50)48-38(29-34-24-18-13-19-25-34)42(52)49(43(53)54-44(3,4)5)41(51)35(27-32-20-14-11-15-21-32)30-39(55-56(9,10)45(6,7)8)36(46)28-33-22-16-12-17-23-33/h11-25,31,35-39H,26-30,46-47H2,1-10H3,(H,48,50)/t35-,36+,37+,38+,39+/m1/s1
InChIKeyRGDJDKJJPSIBIJ-MEBUQTMISA-N
MW787.13 g/mol
LogP7.59
Rot. Bonds17

About tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexanoyl]-N-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]carbamate

tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexanoyl]-N-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]carbamate (PubChem CID 54264990) has the molecular formula C45H66N4O6Si and a molecular weight of 787.13 g/mol. Its IUPAC name is tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexanoyl]-N-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexanoyl]-N-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]carbamate
PubChem CID54264990
Molecular FormulaC45H66N4O6Si
Molecular Weight787.13 g/mol
Exact Mass786.48
IUPAC Nametert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexanoyl]-N-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]carbamate
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccccc1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C45H66N4O6Si/c1-31(2)26-37(47)40(50)48-38(29-34-24-18-13-19-25-34)42(52)49(43(53)54-44(3,4)5)41(51)35(27-32-20-14-11-15-21-32)30-39(55-56(9,10)45(6,7)8)36(46)28-33-22-16-12-17-23-33/h11-25,31,35-39H,26-30,46-47H2,1-10H3,(H,48,50)/t35-,36+,37+,38+,39+/m1/s1
InChIKeyRGDJDKJJPSIBIJ-MEBUQTMISA-N
XLogP7.59
TPSA154.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.13
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexanoyl]-N-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

CID 5479543
CID 5479543
CID 468045
CID 468045
CID 5327463
CID 5327463
CID 5464378
CID 5464378
CID 5480679
CID 5480679
CID 452601
CID 452601
CID 453875
CID 453875
CID 5479273
CID 5479273
CID 5479279
CID 5479279
CID 5479280
CID 5479280
CID 5479283
CID 5479283
CID 5479284
CID 5479284

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexanoyl]-N-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]carbamate?
The IUPAC name of tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexanoyl]-N-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]carbamate (CID 54264990) is tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexanoyl]-N-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexanoyl]-N-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexanoyl]-N-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]carbamate is CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccccc1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexanoyl]-N-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]carbamate?
The InChIKey is RGDJDKJJPSIBIJ-MEBUQTMISA-N. The full InChI is InChI=1S/C45H66N4O6Si/c1-31(2)26-37(47)40(50)48-38(29-34-24-18-13-19-25-34)42(52)49(43(53)54-44(3,4)5)41(51)35(27-32-20-14-11-15-21-32)30-39(55-56(9,10)45(6,7)8)36(46)28-33-22-16-12-17-23-33/h11-25,31,35-39H,26-30,46-47H2,1-10H3,(H,48,50)/t35-,36+,37+,38+,39+/m1/s1.
What are the key properties of tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexanoyl]-N-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]carbamate?
tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexanoyl]-N-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]carbamate has a molecular weight of 787.13 g/mol, XLogP of 7.59, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexanoyl]-N-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]carbamate is sourced from PubChem (CID 54264990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).