(2S,5R)-2-[[2-[formamido-[(4-nitro-2-phenylphenyl)methoxycarbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C25H25N5O9S — CID 70551811

IUPAC(2S,5R)-2-[[2-[formamido-[(4-nitro-2-phenylphenyl)methoxycarbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2CC(=O)N2[C@@]1(NC(=O)CN(NC=O)C(=O)OCc1ccc([N+](=O)[O-])cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C25H25N5O9S/c1-24(2)25(22(34)35,29-20(33)11-21(29)40-24)27-19(32)12-28(26-14-31)23(36)39-13-16-8-9-17(30(37)38)10-18(16)15-6-4-3-5-7-15/h3-10,14,21H,11-13H2,1-2H3,(H,26,31)(H,27,32)(H,34,35)/t21-,25+/m1/s1
InChIKeyMOMHWAFYXPCWGA-BWKNWUBXSA-N
MW571.57 g/mol
LogP1.84
Rot. Bonds10

About (2S,5R)-2-[[2-[formamido-[(4-nitro-2-phenylphenyl)methoxycarbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-2-[[2-[formamido-[(4-nitro-2-phenylphenyl)methoxycarbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70551811) has the molecular formula C25H25N5O9S and a molecular weight of 571.57 g/mol. Its IUPAC name is (2S,5R)-2-[[2-[formamido-[(4-nitro-2-phenylphenyl)methoxycarbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-[[2-[formamido-[(4-nitro-2-phenylphenyl)methoxycarbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70551811
Molecular FormulaC25H25N5O9S
Molecular Weight571.57 g/mol
Exact Mass571.14
IUPAC Name(2S,5R)-2-[[2-[formamido-[(4-nitro-2-phenylphenyl)methoxycarbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2CC(=O)N2[C@@]1(NC(=O)CN(NC=O)C(=O)OCc1ccc([N+](=O)[O-])cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C25H25N5O9S/c1-24(2)25(22(34)35,29-20(33)11-21(29)40-24)27-19(32)12-28(26-14-31)23(36)39-13-16-8-9-17(30(37)38)10-18(16)15-6-4-3-5-7-15/h3-10,14,21H,11-13H2,1-2H3,(H,26,31)(H,27,32)(H,34,35)/t21-,25+/m1/s1
InChIKeyMOMHWAFYXPCWGA-BWKNWUBXSA-N
XLogP1.84
TPSA188.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.57
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88783269
methyl (5R)-3,3-dimethyl-7-oxo-2-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70552039
4-nitro-1-[(4-nitro-2-phenylphenyl)methoxymethyl]-2-phenylbenzene
CID 88772999
(5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 88797974
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;2,2,2-trichloroethyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88753384
(4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate
CID 140565227
N'-[3-(4-nitro-2-phenylphenyl)propyl]ethane-1,2-diamine
CID 87780608
N-(2-chlorophenyl)-2-[methyl-[2-(4-nitro-2-phenylphenoxy)acetyl]amino]acetamide
CID 20994918
(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460
(2S,5R,6R)-2-formamido-3,3-dimethyl-6-[[3-[(4-nitrophenyl)methoxy]-3-oxo-2-thiophen-3-ylpropanoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56609098
(E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid
CID 68978009
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229241

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[[2-[formamido-[(4-nitro-2-phenylphenyl)methoxycarbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-2-[[2-[formamido-[(4-nitro-2-phenylphenyl)methoxycarbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70551811) is (2S,5R)-2-[[2-[formamido-[(4-nitro-2-phenylphenyl)methoxycarbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-[[2-[formamido-[(4-nitro-2-phenylphenyl)methoxycarbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-2-[[2-[formamido-[(4-nitro-2-phenylphenyl)methoxycarbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2CC(=O)N2[C@@]1(NC(=O)CN(NC=O)C(=O)OCc1ccc([N+](=O)[O-])cc1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S,5R)-2-[[2-[formamido-[(4-nitro-2-phenylphenyl)methoxycarbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is MOMHWAFYXPCWGA-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H25N5O9S/c1-24(2)25(22(34)35,29-20(33)11-21(29)40-24)27-19(32)12-28(26-14-31)23(36)39-13-16-8-9-17(30(37)38)10-18(16)15-6-4-3-5-7-15/h3-10,14,21H,11-13H2,1-2H3,(H,26,31)(H,27,32)(H,34,35)/t21-,25+/m1/s1.
What are the key properties of (2S,5R)-2-[[2-[formamido-[(4-nitro-2-phenylphenyl)methoxycarbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-2-[[2-[formamido-[(4-nitro-2-phenylphenyl)methoxycarbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 571.57 g/mol, XLogP of 1.84, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[[2-[formamido-[(4-nitro-2-phenylphenyl)methoxycarbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70551811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).