(5S)-1'-benzyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid

C33H34N4O6S — CID 56980873

IUPAC(5S)-1'-benzyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid
SMILESO=C(NC(C(=O)NC1C(=O)N2C(C(=O)O)C3(CCN(Cc4ccccc4)CC3)S[C@@H]12)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H34N4O6S/c38-28(25(24-14-8-3-9-15-24)35-32(42)43-21-23-12-6-2-7-13-23)34-26-29(39)37-27(31(40)41)33(44-30(26)37)16-18-36(19-17-33)20-22-10-4-1-5-11-22/h1-15,25-27,30H,16-21H2,(H,34,38)(H,35,42)(H,40,41)/t25?,26?,27?,30-/m0/s1
InChIKeyXOSHQIYFDFNENA-FLRQPLJUSA-N
MW614.72 g/mol
LogP3.54
Rot. Bonds9

About (5S)-1'-benzyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid

(5S)-1'-benzyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid (PubChem CID 56980873) has the molecular formula C33H34N4O6S and a molecular weight of 614.72 g/mol. Its IUPAC name is (5S)-1'-benzyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-1'-benzyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid
PubChem CID56980873
Molecular FormulaC33H34N4O6S
Molecular Weight614.72 g/mol
Exact Mass614.22
IUPAC Name(5S)-1'-benzyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid
SMILESO=C(NC(C(=O)NC1C(=O)N2C(C(=O)O)C3(CCN(Cc4ccccc4)CC3)S[C@@H]12)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H34N4O6S/c38-28(25(24-14-8-3-9-15-24)35-32(42)43-21-23-12-6-2-7-13-23)34-26-29(39)37-27(31(40)41)33(44-30(26)37)16-18-36(19-17-33)20-22-10-4-1-5-11-22/h1-15,25-27,30H,16-21H2,(H,34,38)(H,35,42)(H,40,41)/t25?,26?,27?,30-/m0/s1
InChIKeyXOSHQIYFDFNENA-FLRQPLJUSA-N
XLogP3.54
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.72
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5S)-1'-benzyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22822014
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70501588
chloromethyl (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70532343
methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 173434900
(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
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium
CID 22822022
[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxycarbonyloxymethyl (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54161666
[2-[[(2S,5R)-3,3-dimethyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70531456
benzyl (2S,5R,6R)-6-[[2-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxycarbonylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70464049
benzyl N-[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267837
6-[[2-[(2-amino-2-phenylacetyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10096771

Frequently Asked Questions

What is the IUPAC name of (5S)-1'-benzyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid?
The IUPAC name of (5S)-1'-benzyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid (CID 56980873) is (5S)-1'-benzyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for (5S)-1'-benzyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for (5S)-1'-benzyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid is O=C(NC(C(=O)NC1C(=O)N2C(C(=O)O)C3(CCN(Cc4ccccc4)CC3)S[C@@H]12)c1ccccc1)OCc1ccccc1.
What is the InChIKey of (5S)-1'-benzyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid?
The InChIKey is XOSHQIYFDFNENA-FLRQPLJUSA-N. The full InChI is InChI=1S/C33H34N4O6S/c38-28(25(24-14-8-3-9-15-24)35-32(42)43-21-23-12-6-2-7-13-23)34-26-29(39)37-27(31(40)41)33(44-30(26)37)16-18-36(19-17-33)20-22-10-4-1-5-11-22/h1-15,25-27,30H,16-21H2,(H,34,38)(H,35,42)(H,40,41)/t25?,26?,27?,30-/m0/s1.
What are the key properties of (5S)-1'-benzyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid?
(5S)-1'-benzyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid has a molecular weight of 614.72 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1'-benzyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 56980873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).