tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate

About tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate (PubChem CID 11614460) has the molecular formula C36H48N4O4S2 and a molecular weight of 664.94 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
PubChem CID	11614460
Molecular Formula	C36H48N4O4S2
Molecular Weight	664.94 g/mol
Exact Mass	664.31
IUPAC Name	tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
SMILES	CSCC[C@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCN(C)C
InChI	InChI=1S/C36H48N4O4S2/c1-35(2,3)44-34(43)39-31(33(42)38-30(22-25-45-6)32(41)37-23-24-40(4)5)26-46-36(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,30-31H,22-26H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/t30-,31-/m0/s1
InChIKey	LSRYPNGZXRORJA-CONSDPRKSA-N
XLogP	5.52
TPSA	99.77 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	16
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.94
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate (CID 11614460) is tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate is CSCC[C@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCN(C)C.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate?

The InChIKey is LSRYPNGZXRORJA-CONSDPRKSA-N. The full InChI is InChI=1S/C36H48N4O4S2/c1-35(2,3)44-34(43)39-31(33(42)38-30(22-25-45-6)32(41)37-23-24-40(4)5)26-46-36(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,30-31H,22-26H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/t30-,31-/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate has a molecular weight of 664.94 g/mol, XLogP of 5.52, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 11614460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).