tert-butyl N-[3-[3-[[4-[[2-(2-azidoethoxy)ethylamino]-hydroxymethyl]-2,2,3-trimethyl-6-methylsulfanylcarbothioylsulfanylheptanoyl]amino]propoxy]-2,2-dimethylpropyl]carbamate

C30H58N6O6S3 — CID 156545511

IUPACtert-butyl N-[3-[3-[[4-[[2-(2-azidoethoxy)ethylamino]-hydroxymethyl]-2,2,3-trimethyl-6-methylsulfanylcarbothioylsulfanylheptanoyl]amino]propoxy]-2,2-dimethylpropyl]carbamate
SMILESCSC(=S)SC(C)CC(C(O)NCCOCCN=[N+]=[N-])C(C)C(C)(C)C(=O)NCCCOCC(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C30H58N6O6S3/c1-21(45-27(43)44-10)18-23(24(37)32-13-16-40-17-14-35-36-31)22(2)30(8,9)25(38)33-12-11-15-41-20-29(6,7)19-34-26(39)42-28(3,4)5/h21-24,32,37H,11-20H2,1-10H3,(H,33,38)(H,34,39)
InChIKeyQMVGKPYEJCUACK-UHFFFAOYSA-N
MW695.03 g/mol
LogP5.73
Rot. Bonds22

About tert-butyl N-[3-[3-[[4-[[2-(2-azidoethoxy)ethylamino]-hydroxymethyl]-2,2,3-trimethyl-6-methylsulfanylcarbothioylsulfanylheptanoyl]amino]propoxy]-2,2-dimethylpropyl]carbamate

tert-butyl N-[3-[3-[[4-[[2-(2-azidoethoxy)ethylamino]-hydroxymethyl]-2,2,3-trimethyl-6-methylsulfanylcarbothioylsulfanylheptanoyl]amino]propoxy]-2,2-dimethylpropyl]carbamate (PubChem CID 156545511) has the molecular formula C30H58N6O6S3 and a molecular weight of 695.03 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[4-[[2-(2-azidoethoxy)ethylamino]-hydroxymethyl]-2,2,3-trimethyl-6-methylsulfanylcarbothioylsulfanylheptanoyl]amino]propoxy]-2,2-dimethylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[4-[[2-(2-azidoethoxy)ethylamino]-hydroxymethyl]-2,2,3-trimethyl-6-methylsulfanylcarbothioylsulfanylheptanoyl]amino]propoxy]-2,2-dimethylpropyl]carbamate
PubChem CID156545511
Molecular FormulaC30H58N6O6S3
Molecular Weight695.03 g/mol
Exact Mass694.36
IUPAC Nametert-butyl N-[3-[3-[[4-[[2-(2-azidoethoxy)ethylamino]-hydroxymethyl]-2,2,3-trimethyl-6-methylsulfanylcarbothioylsulfanylheptanoyl]amino]propoxy]-2,2-dimethylpropyl]carbamate
SMILESCSC(=S)SC(C)CC(C(O)NCCOCCN=[N+]=[N-])C(C)C(C)(C)C(=O)NCCCOCC(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C30H58N6O6S3/c1-21(45-27(43)44-10)18-23(24(37)32-13-16-40-17-14-35-36-31)22(2)30(8,9)25(38)33-12-11-15-41-20-29(6,7)19-34-26(39)42-28(3,4)5/h21-24,32,37H,11-20H2,1-10H3,(H,33,38)(H,34,39)
InChIKeyQMVGKPYEJCUACK-UHFFFAOYSA-N
XLogP5.73
TPSA166.91 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.03
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2,2-dimethyl-3-[3-[(2-methyl-2-methylsulfanylcarbothioylsulfanylpropanoyl)amino]propoxy]propyl]carbamate
CID 156545513
tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate
CID 161302032
tert-butyl N-[3-(3-azido-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate
CID 166914726
tert-butyl N-[1,5-bis[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-3-yl]carbamate
CID 155257760
tert-butyl N-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate
CID 134827749
tert-butyl N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]carbamate
CID 91809469
tert-butyl N-[8-[2-(2-azidoethoxy)ethoxy]-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxooctan-3-yl]carbamate
CID 165055007
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
CID 167312669
tert-butyl N-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 164702959
6-amino-N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-methylhexanamide;N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanamide
CID 157062468
tert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate
CID 147498058

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[4-[[2-(2-azidoethoxy)ethylamino]-hydroxymethyl]-2,2,3-trimethyl-6-methylsulfanylcarbothioylsulfanylheptanoyl]amino]propoxy]-2,2-dimethylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[4-[[2-(2-azidoethoxy)ethylamino]-hydroxymethyl]-2,2,3-trimethyl-6-methylsulfanylcarbothioylsulfanylheptanoyl]amino]propoxy]-2,2-dimethylpropyl]carbamate (CID 156545511) is tert-butyl N-[3-[3-[[4-[[2-(2-azidoethoxy)ethylamino]-hydroxymethyl]-2,2,3-trimethyl-6-methylsulfanylcarbothioylsulfanylheptanoyl]amino]propoxy]-2,2-dimethylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[4-[[2-(2-azidoethoxy)ethylamino]-hydroxymethyl]-2,2,3-trimethyl-6-methylsulfanylcarbothioylsulfanylheptanoyl]amino]propoxy]-2,2-dimethylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[4-[[2-(2-azidoethoxy)ethylamino]-hydroxymethyl]-2,2,3-trimethyl-6-methylsulfanylcarbothioylsulfanylheptanoyl]amino]propoxy]-2,2-dimethylpropyl]carbamate is CSC(=S)SC(C)CC(C(O)NCCOCCN=[N+]=[N-])C(C)C(C)(C)C(=O)NCCCOCC(C)(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[3-[[4-[[2-(2-azidoethoxy)ethylamino]-hydroxymethyl]-2,2,3-trimethyl-6-methylsulfanylcarbothioylsulfanylheptanoyl]amino]propoxy]-2,2-dimethylpropyl]carbamate?
The InChIKey is QMVGKPYEJCUACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N6O6S3/c1-21(45-27(43)44-10)18-23(24(37)32-13-16-40-17-14-35-36-31)22(2)30(8,9)25(38)33-12-11-15-41-20-29(6,7)19-34-26(39)42-28(3,4)5/h21-24,32,37H,11-20H2,1-10H3,(H,33,38)(H,34,39).
What are the key properties of tert-butyl N-[3-[3-[[4-[[2-(2-azidoethoxy)ethylamino]-hydroxymethyl]-2,2,3-trimethyl-6-methylsulfanylcarbothioylsulfanylheptanoyl]amino]propoxy]-2,2-dimethylpropyl]carbamate?
tert-butyl N-[3-[3-[[4-[[2-(2-azidoethoxy)ethylamino]-hydroxymethyl]-2,2,3-trimethyl-6-methylsulfanylcarbothioylsulfanylheptanoyl]amino]propoxy]-2,2-dimethylpropyl]carbamate has a molecular weight of 695.03 g/mol, XLogP of 5.73, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[[4-[[2-(2-azidoethoxy)ethylamino]-hydroxymethyl]-2,2,3-trimethyl-6-methylsulfanylcarbothioylsulfanylheptanoyl]amino]propoxy]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 156545511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).