tert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C23H38N4O5 — CID 175903625

IUPACtert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(CCC3(CC3)NC2=O)C[C@H]1C(N)=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H38N4O5/c1-14(2)11-15(26(6)20(31)32-21(3,4)5)18(29)27-13-22(12-16(27)17(24)28)7-8-23(9-10-23)25-19(22)30/h14-16H,7-13H2,1-6H3,(H2,24,28)(H,25,30)/t15-,16-,22-/m0/s1
InChIKeyPANMBRVJYKEMFA-WCJKSRRJSA-N
MW450.58 g/mol
LogP1.78
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 175903625) has the molecular formula C23H38N4O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID175903625
Molecular FormulaC23H38N4O5
Molecular Weight450.58 g/mol
Exact Mass450.28
IUPAC Nametert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(CCC3(CC3)NC2=O)C[C@H]1C(N)=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H38N4O5/c1-14(2)11-15(26(6)20(31)32-21(3,4)5)18(29)27-13-22(12-16(27)17(24)28)7-8-23(9-10-23)25-19(22)30/h14-16H,7-13H2,1-6H3,(H2,24,28)(H,25,30)/t15-,16-,22-/m0/s1
InChIKeyPANMBRVJYKEMFA-WCJKSRRJSA-N
XLogP1.78
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl (6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecane-9-carboxylate
CID 175903341
tert-butyl (5S,8S)-8-carbamoyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate
CID 168792888
(2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide
CID 174241644
tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate
CID 171733516
tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate
CID 171733531
(2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide
CID 171732814
(2R)-4-cyclopropyl-1-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid
CID 171058573
tert-butyl (5R,7R)-7-ethyl-10-oxo-8,11-diazadispiro[2.1.45.23]undecane-8-carboxylate
CID 171733295
tert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate
CID 171733043
2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid
CID 85313440
(2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid
CID 174241901
(2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride
CID 175481485

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 175903625) is tert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is CC(C)C[C@@H](C(=O)N1C[C@]2(CCC3(CC3)NC2=O)C[C@H]1C(N)=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is PANMBRVJYKEMFA-WCJKSRRJSA-N. The full InChI is InChI=1S/C23H38N4O5/c1-14(2)11-15(26(6)20(31)32-21(3,4)5)18(29)27-13-22(12-16(27)17(24)28)7-8-23(9-10-23)25-19(22)30/h14-16H,7-13H2,1-6H3,(H2,24,28)(H,25,30)/t15-,16-,22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 450.58 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 175903625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).