N-[(2S)-1-[[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C27H25N3O4 — CID 46934105

IUPACN-[(2S)-1-[[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccccc1
InChIInChI=1S/C27H25N3O4/c31-24(16-9-5-2-6-10-16)28-21(13-15-7-3-1-4-8-15)25(32)29-30-26(33)22-17-11-12-18(20-14-19(17)20)23(22)27(30)34/h1-12,17-23H,13-14H2,(H,28,31)(H,29,32)/t17-,18+,19+,20-,21-,22-,23+/m0/s1
InChIKeyNJYPRSFKCDEKCF-VIWNDORASA-N
MW455.51 g/mol
LogP2.11
Rot. Bonds6

About N-[(2S)-1-[[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

N-[(2S)-1-[[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 46934105) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID46934105
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC NameN-[(2S)-1-[[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccccc1
InChIInChI=1S/C27H25N3O4/c31-24(16-9-5-2-6-10-16)28-21(13-15-7-3-1-4-8-15)25(32)29-30-26(33)22-17-11-12-18(20-14-19(17)20)23(22)27(30)34/h1-12,17-23H,13-14H2,(H,28,31)(H,29,32)/t17-,18+,19+,20-,21-,22-,23+/m0/s1
InChIKeyNJYPRSFKCDEKCF-VIWNDORASA-N
XLogP2.11
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

(2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoic acid
CID 99941949
3-chloro-N-[(6R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 129016583
3-chloro-N-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 99720978
4-bromo-N-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98119767
(2S)-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,3-diphenylpropanamide
CID 98279607
4-chloro-N-[(2S,6R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 11393741
4-chloro-N-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 21174208
N-[(1R,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]pyridine-4-carboxamide
CID 21311409
4-chloro-N-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 7005201
4-chloro-N-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98044767
phenacyl (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]-3-phenylpropanoate
CID 98136331
N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 46934105) is N-[(2S)-1-[[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is O=C(N[C@@H](Cc1ccccc1)C(=O)NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is NJYPRSFKCDEKCF-VIWNDORASA-N. The full InChI is InChI=1S/C27H25N3O4/c31-24(16-9-5-2-6-10-16)28-21(13-15-7-3-1-4-8-15)25(32)29-30-26(33)22-17-11-12-18(20-14-19(17)20)23(22)27(30)34/h1-12,17-23H,13-14H2,(H,28,31)(H,29,32)/t17-,18+,19+,20-,21-,22-,23+/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
N-[(2S)-1-[[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 455.51 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 46934105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).