tert-butyl N-[(2S)-1-[(7R)-7-carbamoyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate

C18H32N4O5S — CID 169318806

IUPACtert-butyl N-[(2S)-1-[(7R)-7-carbamoyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(C1)N[C@H](C(N)=O)CS2
InChIInChI=1S/C18H32N4O5S/c1-16(2,3)26-7-11(20-15(25)27-17(4,5)6)14(24)22-9-18(10-22)21-12(8-28-18)13(19)23/h11-12,21H,7-10H2,1-6H3,(H2,19,23)(H,20,25)/t11-,12-/m0/s1
InChIKeyRXMDTBUIBWPJDS-RYUDHWBXSA-N
MW416.54 g/mol
LogP0.42
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(7R)-7-carbamoyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(7R)-7-carbamoyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate (PubChem CID 169318806) has the molecular formula C18H32N4O5S and a molecular weight of 416.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(7R)-7-carbamoyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(7R)-7-carbamoyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
PubChem CID169318806
Molecular FormulaC18H32N4O5S
Molecular Weight416.54 g/mol
Exact Mass416.21
IUPAC Nametert-butyl N-[(2S)-1-[(7R)-7-carbamoyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(C1)N[C@H](C(N)=O)CS2
InChIInChI=1S/C18H32N4O5S/c1-16(2,3)26-7-11(20-15(25)27-17(4,5)6)14(24)22-9-18(10-22)21-12(8-28-18)13(19)23/h11-12,21H,7-10H2,1-6H3,(H2,19,23)(H,20,25)/t11-,12-/m0/s1
InChIKeyRXMDTBUIBWPJDS-RYUDHWBXSA-N
XLogP0.42
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[(7R)-7-carbamoyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3R)-9-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate
CID 169318390
methyl (7R)-2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-thia-2,8-diazaspiro[3.4]octane-7-carboxylate
CID 169318613
tert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate
CID 71279849
tert-butyl N-[(2S)-6-amino-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexan-2-yl]carbamate
CID 86596622
tert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 134519750
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155145120
tert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate;3-fluoroazetidine;(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 159334834
tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 18396335
(3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 7018765
tert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 12042177
tert-butyl N-[1-(4-aminopiperidin-1-yl)-1-oxopentan-2-yl]carbamate
CID 50987865

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(7R)-7-carbamoyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(7R)-7-carbamoyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate (CID 169318806) is tert-butyl N-[(2S)-1-[(7R)-7-carbamoyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(7R)-7-carbamoyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(7R)-7-carbamoyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(C1)N[C@H](C(N)=O)CS2.
What is the InChIKey of tert-butyl N-[(2S)-1-[(7R)-7-carbamoyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The InChIKey is RXMDTBUIBWPJDS-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H32N4O5S/c1-16(2,3)26-7-11(20-15(25)27-17(4,5)6)14(24)22-9-18(10-22)21-12(8-28-18)13(19)23/h11-12,21H,7-10H2,1-6H3,(H2,19,23)(H,20,25)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(7R)-7-carbamoyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(7R)-7-carbamoyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate has a molecular weight of 416.54 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(7R)-7-carbamoyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 169318806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).