(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-16-(4-nitrophenyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

C29H33N5O8S — CID 166629986

IUPAC(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-16-(4-nitrophenyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc([N+](=O)[O-])cc3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIInChI=1S/C29H33N5O8S/c1-17(35)33-13-5-8-25(33)27(37)30-23-14-42-29(39)21-7-4-6-20(18-9-11-19(12-10-18)34(40)41)22(21)15-43-16-24(31-26(23)36)28(38)32(2)3/h4,6-7,9-12,23-25H,5,8,13-16H2,1-3H3,(H,30,37)(H,31,36)/t23-,24-,25+/m1/s1
InChIKeyDEZZJARWAMZBLP-SDHSZQHLSA-N
MW611.68 g/mol
LogP1.73
Rot. Bonds5

About (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-16-(4-nitrophenyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-16-(4-nitrophenyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (PubChem CID 166629986) has the molecular formula C29H33N5O8S and a molecular weight of 611.68 g/mol. Its IUPAC name is (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-16-(4-nitrophenyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide.

Molecular Properties

Compound Name(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-16-(4-nitrophenyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
PubChem CID166629986
Molecular FormulaC29H33N5O8S
Molecular Weight611.68 g/mol
Exact Mass611.20
IUPAC Name(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-16-(4-nitrophenyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc([N+](=O)[O-])cc3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIInChI=1S/C29H33N5O8S/c1-17(35)33-13-5-8-25(33)27(37)30-23-14-42-29(39)21-7-4-6-20(18-9-11-19(12-10-18)34(40)41)22(21)15-43-16-24(31-26(23)36)28(38)32(2)3/h4,6-7,9-12,23-25H,5,8,13-16H2,1-3H3,(H,30,37)(H,31,36)/t23-,24-,25+/m1/s1
InChIKeyDEZZJARWAMZBLP-SDHSZQHLSA-N
XLogP1.73
TPSA168.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.68
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-16-(4-nitrophenyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide with MolForge

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Related Compounds

4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-nitrobenzoic acid
CID 166628435
3-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid
CID 162678569
[(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] 4-nitrobenzoate;hydrochloride
CID 45264948
methyl 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoate
CID 166630355
(5S,8R)-8-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
CID 166634211
(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-16-phenyl-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
CID 166635536
[(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] 4-nitrobenzoate
CID 44325084
4-Acetylthio-1-(4-nitrobenzyloxycarbonyl)-2-(3-allyloxycarbonyl-5-carbamoylphenylcarbamoyl)pyrrolidine
CID 22168594
(4-Nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-3-[[2-(2-nitrophenyl)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22770318
nitric acid;(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22791871
(4-nitrophenyl)methyl (6S)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22811447
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[3-[[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]amino]-3-oxopropyl]sulfanylmethyl]pyrrolidine-2-carboxylate
CID 22874005

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-16-(4-nitrophenyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
The IUPAC name of (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-16-(4-nitrophenyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (CID 166629986) is (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-16-(4-nitrophenyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide.
What is the SMILES notation for (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-16-(4-nitrophenyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
The canonical SMILES for (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-16-(4-nitrophenyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc([N+](=O)[O-])cc3)c2CSC[C@H](C(=O)N(C)C)NC1=O.
What is the InChIKey of (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-16-(4-nitrophenyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
The InChIKey is DEZZJARWAMZBLP-SDHSZQHLSA-N. The full InChI is InChI=1S/C29H33N5O8S/c1-17(35)33-13-5-8-25(33)27(37)30-23-14-42-29(39)21-7-4-6-20(18-9-11-19(12-10-18)34(40)41)22(21)15-43-16-24(31-26(23)36)28(38)32(2)3/h4,6-7,9-12,23-25H,5,8,13-16H2,1-3H3,(H,30,37)(H,31,36)/t23-,24-,25+/m1/s1.
What are the key properties of (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-16-(4-nitrophenyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-16-(4-nitrophenyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide has a molecular weight of 611.68 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-16-(4-nitrophenyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is sourced from PubChem (CID 166629986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).