(1S,2S,6R,7R,8R,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxamide

C27H34F3N5O4 — CID 166466497

IUPAC(1S,2S,6R,7R,8R,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C27H34F3N5O4/c1-26(2,3)21(34-25(39)27(28,29)30)24(38)35-11-18-14-4-5-15(17-9-16(14)17)19(18)20(35)23(37)33-13(10-31)8-12-6-7-32-22(12)36/h4-5,12-21H,6-9,11H2,1-3H3,(H,32,36)(H,33,37)(H,34,39)/t12-,13-,14+,15-,16-,17+,18+,19-,20?,21+/m0/s1
InChIKeyMPPVVUHAOQPNHN-WQKPJNIUSA-N
MW549.59 g/mol
LogP1.51
Rot. Bonds6

About (1S,2S,6R,7R,8R,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxamide

(1S,2S,6R,7R,8R,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxamide (PubChem CID 166466497) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is (1S,2S,6R,7R,8R,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxamide.

Molecular Properties

Compound Name(1S,2S,6R,7R,8R,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxamide
PubChem CID166466497
Molecular FormulaC27H34F3N5O4
Molecular Weight549.59 g/mol
Exact Mass549.26
IUPAC Name(1S,2S,6R,7R,8R,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C27H34F3N5O4/c1-26(2,3)21(34-25(39)27(28,29)30)24(38)35-11-18-14-4-5-15(17-9-16(14)17)19(18)20(35)23(37)33-13(10-31)8-12-6-7-32-22(12)36/h4-5,12-21H,6-9,11H2,1-3H3,(H,32,36)(H,33,37)(H,34,39)/t12-,13-,14+,15-,16-,17+,18+,19-,20?,21+/m0/s1
InChIKeyMPPVVUHAOQPNHN-WQKPJNIUSA-N
XLogP1.51
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7R,8R,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,8R,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxamide?
The IUPAC name of (1S,2S,6R,7R,8R,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxamide (CID 166466497) is (1S,2S,6R,7R,8R,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxamide.
What is the SMILES notation for (1S,2S,6R,7R,8R,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxamide?
The canonical SMILES for (1S,2S,6R,7R,8R,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of (1S,2S,6R,7R,8R,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxamide?
The InChIKey is MPPVVUHAOQPNHN-WQKPJNIUSA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-26(2,3)21(34-25(39)27(28,29)30)24(38)35-11-18-14-4-5-15(17-9-16(14)17)19(18)20(35)23(37)33-13(10-31)8-12-6-7-32-22(12)36/h4-5,12-21H,6-9,11H2,1-3H3,(H,32,36)(H,33,37)(H,34,39)/t12-,13-,14+,15-,16-,17+,18+,19-,20?,21+/m0/s1.
What are the key properties of (1S,2S,6R,7R,8R,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxamide?
(1S,2S,6R,7R,8R,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxamide has a molecular weight of 549.59 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,8R,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxamide is sourced from PubChem (CID 166466497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).