(5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C27H25N3O2S — CID 154086742

IUPAC(5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)S[C@@H]2C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N2C1N=C=O
InChIInChI=1S/C27H25N3O2S/c1-26(2)25(28-18-31)30-23(32)22(24(30)33-26)29-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22,24-25,29H,1-2H3/t22?,24-,25?/m1/s1
InChIKeySIEJZAUOMNTCBJ-KWKWTDQQSA-N
MW455.58 g/mol
LogP4.29
Rot. Bonds6

About (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one

(5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 154086742) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID154086742
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC Name(5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)S[C@@H]2C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N2C1N=C=O
InChIInChI=1S/C27H25N3O2S/c1-26(2)25(28-18-31)30-23(32)22(24(30)33-26)29-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22,24-25,29H,1-2H3/t22?,24-,25?/m1/s1
InChIKeySIEJZAUOMNTCBJ-KWKWTDQQSA-N
XLogP4.29
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-2-(1-benzyltetrazol-5-yl)-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70605541
(5R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride
CID 86734829
3,3-dimethyl-7-oxo-N-[(4-phenylmethoxyphenyl)methyl]-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride
CID 21329656
(5S)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylic acid
CID 22806708
(5R)-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70605206
(5R)-2-(1-benzyltetrazol-5-yl)-6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70604890
benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate
CID 154326219
(5R)-6-[[diphenyl-(4-propan-2-ylphenyl)methyl]amino]-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70605084
(5R)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-[tris(4-phenylphenyl)methylamino]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70605688
(5R)-6-[[(4-butylphenyl)-diphenylmethyl]amino]-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70605712
(5R)-2-[1-[(4-hydroxyphenyl)methyl]tetrazol-5-yl]-6-[[(3-methoxyphenyl)-diphenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70606186
[2,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl methanesulfonate
CID 19001324

Frequently Asked Questions

What is the IUPAC name of (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 154086742) is (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is CC1(C)S[C@@H]2C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N2C1N=C=O.
What is the InChIKey of (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is SIEJZAUOMNTCBJ-KWKWTDQQSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-26(2)25(28-18-31)30-23(32)22(24(30)33-26)29-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22,24-25,29H,1-2H3/t22?,24-,25?/m1/s1.
What are the key properties of (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
(5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 455.58 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 154086742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).