tert-butyl N-[(2R)-1-[[(2S)-3-methyl-1-(2-phenylethylamino)pentan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]carbamate

C41H53N3O2S — CID 54371837

IUPACtert-butyl N-[(2R)-1-[[(2S)-3-methyl-1-(2-phenylethylamino)pentan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]carbamate
SMILESCCC(C)[C@@H](CNCCc1ccccc1)NC[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H53N3O2S/c1-6-32(2)38(30-42-28-27-33-19-11-7-12-20-33)43-29-37(44-39(45)46-40(3,4)5)31-47-41(34-21-13-8-14-22-34,35-23-15-9-16-24-35)36-25-17-10-18-26-36/h7-26,32,37-38,42-43H,6,27-31H2,1-5H3,(H,44,45)/t32?,37-,38-/m1/s1
InChIKeyUTTFDGNBEWCDAG-XTWLWDBKSA-N
MW651.96 g/mol
LogP8.44
Rot. Bonds17

About tert-butyl N-[(2R)-1-[[(2S)-3-methyl-1-(2-phenylethylamino)pentan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(2S)-3-methyl-1-(2-phenylethylamino)pentan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]carbamate (PubChem CID 54371837) has the molecular formula C41H53N3O2S and a molecular weight of 651.96 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(2S)-3-methyl-1-(2-phenylethylamino)pentan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[(2S)-3-methyl-1-(2-phenylethylamino)pentan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]carbamate
PubChem CID54371837
Molecular FormulaC41H53N3O2S
Molecular Weight651.96 g/mol
Exact Mass651.39
IUPAC Nametert-butyl N-[(2R)-1-[[(2S)-3-methyl-1-(2-phenylethylamino)pentan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]carbamate
SMILESCCC(C)[C@@H](CNCCc1ccccc1)NC[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H53N3O2S/c1-6-32(2)38(30-42-28-27-33-19-11-7-12-20-33)43-29-37(44-39(45)46-40(3,4)5)31-47-41(34-21-13-8-14-22-34,35-23-15-9-16-24-35)36-25-17-10-18-26-36/h7-26,32,37-38,42-43H,6,27-31H2,1-5H3,(H,44,45)/t32?,37-,38-/m1/s1
InChIKeyUTTFDGNBEWCDAG-XTWLWDBKSA-N
XLogP8.44
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.96
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentanoic acid
CID 10347845
tert-butyl N-[1-(2-phenylethylamino)butan-2-yl]carbamate
CID 107250176
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tritylsulfanylpentanoate
CID 140775252
tert-butyl N-[(2S,3S)-1-(benzylamino)-3-methylpentan-2-yl]carbamate
CID 142634434
(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid
CID 10652165
tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate
CID 57173848
(2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid
CID 18652271
benzyl N-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 77305270
tert-butyl N-[(2S)-1-(1,5-diphenylpentan-3-ylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 130376708
tert-butyl N-[3-methyl-2-(2-phenylethylamino)butyl]carbamate
CID 107253966
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940
tert-butyl N-[2-(4-phenylbutan-2-ylamino)butyl]carbamate
CID 107251008

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-3-methyl-1-(2-phenylethylamino)pentan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-3-methyl-1-(2-phenylethylamino)pentan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]carbamate (CID 54371837) is tert-butyl N-[(2R)-1-[[(2S)-3-methyl-1-(2-phenylethylamino)pentan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[(2S)-3-methyl-1-(2-phenylethylamino)pentan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[(2S)-3-methyl-1-(2-phenylethylamino)pentan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]carbamate is CCC(C)[C@@H](CNCCc1ccccc1)NC[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[[(2S)-3-methyl-1-(2-phenylethylamino)pentan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]carbamate?
The InChIKey is UTTFDGNBEWCDAG-XTWLWDBKSA-N. The full InChI is InChI=1S/C41H53N3O2S/c1-6-32(2)38(30-42-28-27-33-19-11-7-12-20-33)43-29-37(44-39(45)46-40(3,4)5)31-47-41(34-21-13-8-14-22-34,35-23-15-9-16-24-35)36-25-17-10-18-26-36/h7-26,32,37-38,42-43H,6,27-31H2,1-5H3,(H,44,45)/t32?,37-,38-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[(2S)-3-methyl-1-(2-phenylethylamino)pentan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[(2S)-3-methyl-1-(2-phenylethylamino)pentan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]carbamate has a molecular weight of 651.96 g/mol, XLogP of 8.44, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[(2S)-3-methyl-1-(2-phenylethylamino)pentan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 54371837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).