trityl 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-2-methylpropanoate

C36H47N3O4 — CID 175928171

IUPACtrityl 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-2-methylpropanoate
SMILESCC[C@H](C)[C@H](N)C(=O)N(C)[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H47N3O4/c1-8-26(4)31(37)33(41)39(7)30(24-25(2)3)32(40)38-35(5,6)34(42)43-36(27-18-12-9-13-19-27,28-20-14-10-15-21-28)29-22-16-11-17-23-29/h9-23,25-26,30-31H,8,24,37H2,1-7H3,(H,38,40)/t26-,30-,31-/m0/s1
InChIKeyHNGNIVPPJYSBPA-JOYXZSCHSA-N
MW585.79 g/mol
LogP5.66
Rot. Bonds13

About trityl 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-2-methylpropanoate

trityl 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-2-methylpropanoate (PubChem CID 175928171) has the molecular formula C36H47N3O4 and a molecular weight of 585.79 g/mol. Its IUPAC name is trityl 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nametrityl 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-2-methylpropanoate
PubChem CID175928171
Molecular FormulaC36H47N3O4
Molecular Weight585.79 g/mol
Exact Mass585.36
IUPAC Nametrityl 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-2-methylpropanoate
SMILESCC[C@H](C)[C@H](N)C(=O)N(C)[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H47N3O4/c1-8-26(4)31(37)33(41)39(7)30(24-25(2)3)32(40)38-35(5,6)34(42)43-36(27-18-12-9-13-19-27,28-20-14-10-15-21-28)29-22-16-11-17-23-29/h9-23,25-26,30-31H,8,24,37H2,1-7H3,(H,38,40)/t26-,30-,31-/m0/s1
InChIKeyHNGNIVPPJYSBPA-JOYXZSCHSA-N
XLogP5.66
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze trityl 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-2-methylpropanoate with MolForge

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Related Compounds

(2S,3S)-2-amino-N,3-dimethyl-N-(1-phenylethyl)pentanamide
CID 61164093
methyl (2R)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoate
CID 135034098
trityl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate
CID 175928138
methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 24778176
3-[(N-(2-amino-3-methylpentanoyl)anilino)methyl]-5-methylhexanoic acid
CID 68940533
(2S)-2-amino-N-[1-(2-fluorophenyl)ethyl]-N,3-dimethylpentanamide
CID 61172862
(2S)-2-amino-N,3-dimethyl-N-pentan-2-ylpentanamide
CID 61173173
(2S,3S)-2-amino-N-[(2-hydroxyphenyl)methyl]-N,3-dimethylpentanamide
CID 61164001
2-amino-N-[1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-N,3-dimethylpentanamide
CID 123925379
2-amino-3-methyl-N-(2-methyl-4-phenylbutan-2-yl)pentanamide
CID 115753423
2-amino-N-(2-anilino-2-oxoethyl)-N,3-dimethylpentanamide
CID 60944981
2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 60945232

Frequently Asked Questions

What is the IUPAC name of trityl 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-2-methylpropanoate?
The IUPAC name of trityl 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-2-methylpropanoate (CID 175928171) is trityl 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-2-methylpropanoate.
What is the SMILES notation for trityl 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-2-methylpropanoate?
The canonical SMILES for trityl 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-2-methylpropanoate is CC[C@H](C)[C@H](N)C(=O)N(C)[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of trityl 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-2-methylpropanoate?
The InChIKey is HNGNIVPPJYSBPA-JOYXZSCHSA-N. The full InChI is InChI=1S/C36H47N3O4/c1-8-26(4)31(37)33(41)39(7)30(24-25(2)3)32(40)38-35(5,6)34(42)43-36(27-18-12-9-13-19-27,28-20-14-10-15-21-28)29-22-16-11-17-23-29/h9-23,25-26,30-31H,8,24,37H2,1-7H3,(H,38,40)/t26-,30-,31-/m0/s1.
What are the key properties of trityl 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-2-methylpropanoate?
trityl 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-2-methylpropanoate has a molecular weight of 585.79 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trityl 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 175928171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).