tert-butyl (2R,5S)-8-(1-aminoethylideneamino)-5-[(3-ethyloxetan-3-yl)amino]-4-oxo-2-(tritylsulfanylmethyl)octanoate

C39H51N3O4S — CID 162239799

IUPACtert-butyl (2R,5S)-8-(1-aminoethylideneamino)-5-[(3-ethyloxetan-3-yl)amino]-4-oxo-2-(tritylsulfanylmethyl)octanoate
SMILESCCC1(N[C@@H](CCC/N=C(\C)N)C(=O)C[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)COC1
InChIInChI=1S/C39H51N3O4S/c1-6-38(27-45-28-38)42-34(23-16-24-41-29(2)40)35(43)25-30(36(44)46-37(3,4)5)26-47-39(31-17-10-7-11-18-31,32-19-12-8-13-20-32)33-21-14-9-15-22-33/h7-15,17-22,30,34,42H,6,16,23-28H2,1-5H3,(H2,40,41)/t30-,34-/m0/s1
InChIKeyJTDCRZQSAAMALF-NHZFLZHXSA-N
MW657.92 g/mol
LogP6.92
Rot. Bonds17

About tert-butyl (2R,5S)-8-(1-aminoethylideneamino)-5-[(3-ethyloxetan-3-yl)amino]-4-oxo-2-(tritylsulfanylmethyl)octanoate

tert-butyl (2R,5S)-8-(1-aminoethylideneamino)-5-[(3-ethyloxetan-3-yl)amino]-4-oxo-2-(tritylsulfanylmethyl)octanoate (PubChem CID 162239799) has the molecular formula C39H51N3O4S and a molecular weight of 657.92 g/mol. Its IUPAC name is tert-butyl (2R,5S)-8-(1-aminoethylideneamino)-5-[(3-ethyloxetan-3-yl)amino]-4-oxo-2-(tritylsulfanylmethyl)octanoate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-8-(1-aminoethylideneamino)-5-[(3-ethyloxetan-3-yl)amino]-4-oxo-2-(tritylsulfanylmethyl)octanoate
PubChem CID162239799
Molecular FormulaC39H51N3O4S
Molecular Weight657.92 g/mol
Exact Mass657.36
IUPAC Nametert-butyl (2R,5S)-8-(1-aminoethylideneamino)-5-[(3-ethyloxetan-3-yl)amino]-4-oxo-2-(tritylsulfanylmethyl)octanoate
SMILESCCC1(N[C@@H](CCC/N=C(\C)N)C(=O)C[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)COC1
InChIInChI=1S/C39H51N3O4S/c1-6-38(27-45-28-38)42-34(23-16-24-41-29(2)40)35(43)25-30(36(44)46-37(3,4)5)26-47-39(31-17-10-7-11-18-31,32-19-12-8-13-20-32)33-21-14-9-15-22-33/h7-15,17-22,30,34,42H,6,16,23-28H2,1-5H3,(H2,40,41)/t30-,34-/m0/s1
InChIKeyJTDCRZQSAAMALF-NHZFLZHXSA-N
XLogP6.92
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.92
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[[3-(nitromethyl)oxetan-3-yl]amino]-3-tritylsulfanylpropanoate
CID 155772801
7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate
CID 158821781
tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride
CID 131697882
tert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate
CID 167626826
4-O-tert-butyl 1-O-methyl (2S)-2-[[(2R,5S)-5-amino-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-2-(tritylsulfanylmethyl)octanoyl]amino]butanedioate
CID 58468545
(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175774195
benzyl N-[3-[[(2S)-5-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2,2-dimethylpropyl]-N-methylcarbamate
CID 89492026
ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate
CID 69211675
7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate
CID 158821783
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate
CID 22888646
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tritylsulfanylpentanoate
CID 140775252

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-8-(1-aminoethylideneamino)-5-[(3-ethyloxetan-3-yl)amino]-4-oxo-2-(tritylsulfanylmethyl)octanoate?
The IUPAC name of tert-butyl (2R,5S)-8-(1-aminoethylideneamino)-5-[(3-ethyloxetan-3-yl)amino]-4-oxo-2-(tritylsulfanylmethyl)octanoate (CID 162239799) is tert-butyl (2R,5S)-8-(1-aminoethylideneamino)-5-[(3-ethyloxetan-3-yl)amino]-4-oxo-2-(tritylsulfanylmethyl)octanoate.
What is the SMILES notation for tert-butyl (2R,5S)-8-(1-aminoethylideneamino)-5-[(3-ethyloxetan-3-yl)amino]-4-oxo-2-(tritylsulfanylmethyl)octanoate?
The canonical SMILES for tert-butyl (2R,5S)-8-(1-aminoethylideneamino)-5-[(3-ethyloxetan-3-yl)amino]-4-oxo-2-(tritylsulfanylmethyl)octanoate is CCC1(N[C@@H](CCC/N=C(\C)N)C(=O)C[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)COC1.
What is the InChIKey of tert-butyl (2R,5S)-8-(1-aminoethylideneamino)-5-[(3-ethyloxetan-3-yl)amino]-4-oxo-2-(tritylsulfanylmethyl)octanoate?
The InChIKey is JTDCRZQSAAMALF-NHZFLZHXSA-N. The full InChI is InChI=1S/C39H51N3O4S/c1-6-38(27-45-28-38)42-34(23-16-24-41-29(2)40)35(43)25-30(36(44)46-37(3,4)5)26-47-39(31-17-10-7-11-18-31,32-19-12-8-13-20-32)33-21-14-9-15-22-33/h7-15,17-22,30,34,42H,6,16,23-28H2,1-5H3,(H2,40,41)/t30-,34-/m0/s1.
What are the key properties of tert-butyl (2R,5S)-8-(1-aminoethylideneamino)-5-[(3-ethyloxetan-3-yl)amino]-4-oxo-2-(tritylsulfanylmethyl)octanoate?
tert-butyl (2R,5S)-8-(1-aminoethylideneamino)-5-[(3-ethyloxetan-3-yl)amino]-4-oxo-2-(tritylsulfanylmethyl)octanoate has a molecular weight of 657.92 g/mol, XLogP of 6.92, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-8-(1-aminoethylideneamino)-5-[(3-ethyloxetan-3-yl)amino]-4-oxo-2-(tritylsulfanylmethyl)octanoate is sourced from PubChem (CID 162239799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).