(5S)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylic acid

C29H28N2O4S — CID 22806708

IUPAC(5S)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylic acid
SMILESO=C(O)C1N2C(=O)C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2SC12CCOCC2
InChIInChI=1S/C29H28N2O4S/c32-25-23(26-31(25)24(27(33)34)28(36-26)16-18-35-19-17-28)30-29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23-24,26,30H,16-19H2,(H,33,34)/t23?,24?,26-/m0/s1
InChIKeyNYDVCQBETSMIHE-RSMFLLDRSA-N
MW500.62 g/mol
LogP3.85
Rot. Bonds6

About (5S)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylic acid

(5S)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylic acid (PubChem CID 22806708) has the molecular formula C29H28N2O4S and a molecular weight of 500.62 g/mol. Its IUPAC name is (5S)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylic acid
PubChem CID22806708
Molecular FormulaC29H28N2O4S
Molecular Weight500.62 g/mol
Exact Mass500.18
IUPAC Name(5S)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylic acid
SMILESO=C(O)C1N2C(=O)C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2SC12CCOCC2
InChIInChI=1S/C29H28N2O4S/c32-25-23(26-31(25)24(27(33)34)28(36-26)16-18-35-19-17-28)30-29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23-24,26,30H,16-19H2,(H,33,34)/t23?,24?,26-/m0/s1
InChIKeyNYDVCQBETSMIHE-RSMFLLDRSA-N
XLogP3.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate
CID 154326219
(5S)-6-[(2-amino-2-phenylacetyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-oxetane]-2-carboxylic acid
CID 54052271
(5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 154086742
(5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylic acid
CID 70605303
benzyl (5S)-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylate
CID 22806954
potassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate
CID 23675162
(5R)-1'-benzyl-6-[(2,6-dimethoxybenzoyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid
CID 70575787
(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
(3S)-5-methyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156681873
3,3-dimethyl-7-oxo-N-[(4-phenylmethoxyphenyl)methyl]-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride
CID 21329656
(2S,5R,6R)-3,3-dimethyl-6-[(2-naphthalen-1-ylacetyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797426
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(phenylsulfamoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11726690

Frequently Asked Questions

What is the IUPAC name of (5S)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylic acid?
The IUPAC name of (5S)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylic acid (CID 22806708) is (5S)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylic acid.
What is the SMILES notation for (5S)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylic acid?
The canonical SMILES for (5S)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylic acid is O=C(O)C1N2C(=O)C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2SC12CCOCC2.
What is the InChIKey of (5S)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylic acid?
The InChIKey is NYDVCQBETSMIHE-RSMFLLDRSA-N. The full InChI is InChI=1S/C29H28N2O4S/c32-25-23(26-31(25)24(27(33)34)28(36-26)16-18-35-19-17-28)30-29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23-24,26,30H,16-19H2,(H,33,34)/t23?,24?,26-/m0/s1.
What are the key properties of (5S)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylic acid?
(5S)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylic acid has a molecular weight of 500.62 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylic acid is sourced from PubChem (CID 22806708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).