(2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxy-4-nitrophenyl)-3-phenylpropanamide

C27H25N3O6 — CID 98166810

IUPAC(2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxy-4-nitrophenyl)-3-phenylpropanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C27H25N3O6/c1-36-22-12-15(30(34)35)7-10-20(22)28-25(31)21(11-14-5-3-2-4-6-14)29-26(32)23-16-8-9-17(19-13-18(16)19)24(23)27(29)33/h2-10,12,16-19,21,23-24H,11,13H2,1H3,(H,28,31)/t16-,17-,18-,19-,21+,23+,24+/m1/s1
InChIKeyUNINJUMDLVLZPJ-NFGDOFFMSA-N
MW487.51 g/mol
LogP3.21
Rot. Bonds7

About (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxy-4-nitrophenyl)-3-phenylpropanamide

(2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxy-4-nitrophenyl)-3-phenylpropanamide (PubChem CID 98166810) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxy-4-nitrophenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxy-4-nitrophenyl)-3-phenylpropanamide
PubChem CID98166810
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name(2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxy-4-nitrophenyl)-3-phenylpropanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C27H25N3O6/c1-36-22-12-15(30(34)35)7-10-20(22)28-25(31)21(11-14-5-3-2-4-6-14)29-26(32)23-16-8-9-17(19-13-18(16)19)24(23)27(29)33/h2-10,12,16-19,21,23-24H,11,13H2,1H3,(H,28,31)/t16-,17-,18-,19-,21+,23+,24+/m1/s1
InChIKeyUNINJUMDLVLZPJ-NFGDOFFMSA-N
XLogP3.21
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxy-4-nitrophenyl)-3-phenylpropanamide with MolForge

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Related Compounds

(2S)-N-(2,5-dimethoxyphenyl)-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
CID 124713836
(2S)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 124724766
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
CID 124713694
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
CID 124713697
(2S)-N-(2,4-dimethylphenyl)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
CID 98279626
(2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methylphenyl)-3-phenylpropanamide
CID 124724426
(2R)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 98279643
N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide
CID 3634045
(2S)-N-(2,4-dichlorophenyl)-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
CID 124716987
(2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]-3-phenylpropanamide
CID 124715063
(2R)-2-[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]-3-phenylpropanamide
CID 100808374
(2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]-3-phenylpropanamide
CID 98106805

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxy-4-nitrophenyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxy-4-nitrophenyl)-3-phenylpropanamide (CID 98166810) is (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxy-4-nitrophenyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxy-4-nitrophenyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxy-4-nitrophenyl)-3-phenylpropanamide is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O.
What is the InChIKey of (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxy-4-nitrophenyl)-3-phenylpropanamide?
The InChIKey is UNINJUMDLVLZPJ-NFGDOFFMSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-36-22-12-15(30(34)35)7-10-20(22)28-25(31)21(11-14-5-3-2-4-6-14)29-26(32)23-16-8-9-17(19-13-18(16)19)24(23)27(29)33/h2-10,12,16-19,21,23-24H,11,13H2,1H3,(H,28,31)/t16-,17-,18-,19-,21+,23+,24+/m1/s1.
What are the key properties of (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxy-4-nitrophenyl)-3-phenylpropanamide?
(2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxy-4-nitrophenyl)-3-phenylpropanamide has a molecular weight of 487.51 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxy-4-nitrophenyl)-3-phenylpropanamide is sourced from PubChem (CID 98166810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).