2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide

C38H49N9O3 — CID 70646726

IUPAC2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide
SMILESCCNC(=O)C1=CC2CCc3cc(C(=O)NCC)ccc3C(C[C@H](NCC(=O)N3C(C#N)C[C@@H]4C[C@@H]43)C3CCCCC3)(c3nn[nH]n3)C2C=C1
InChIInChI=1S/C38H49N9O3/c1-3-40-35(49)26-12-14-30-24(16-26)10-11-25-17-27(36(50)41-4-2)13-15-31(25)38(30,37-43-45-46-44-37)20-32(23-8-6-5-7-9-23)42-22-34(48)47-29(21-39)18-28-19-33(28)47/h12-17,23-24,28-30,32-33,42H,3-11,18-20,22H2,1-2H3,(H,40,49)(H,41,50)(H,43,44,45,46)/t24?,28-,29?,30?,32+,33+,38?/m1/s1
InChIKeyULWNTAKQDMNZIT-DCGTUTFVSA-N
MW679.87 g/mol
LogP3.49
Rot. Bonds11

About 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide

2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide (PubChem CID 70646726) has the molecular formula C38H49N9O3 and a molecular weight of 679.87 g/mol. Its IUPAC name is 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide
PubChem CID70646726
Molecular FormulaC38H49N9O3
Molecular Weight679.87 g/mol
Exact Mass679.40
IUPAC Name2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide
SMILESCCNC(=O)C1=CC2CCc3cc(C(=O)NCC)ccc3C(C[C@H](NCC(=O)N3C(C#N)C[C@@H]4C[C@@H]43)C3CCCCC3)(c3nn[nH]n3)C2C=C1
InChIInChI=1S/C38H49N9O3/c1-3-40-35(49)26-12-14-30-24(16-26)10-11-25-17-27(36(50)41-4-2)13-15-31(25)38(30,37-43-45-46-44-37)20-32(23-8-6-5-7-9-23)42-22-34(48)47-29(21-39)18-28-19-33(28)47/h12-17,23-24,28-30,32-33,42H,3-11,18-20,22H2,1-2H3,(H,40,49)(H,41,50)(H,43,44,45,46)/t24?,28-,29?,30?,32+,33+,38?/m1/s1
InChIKeyULWNTAKQDMNZIT-DCGTUTFVSA-N
XLogP3.49
TPSA168.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.87
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide?
The IUPAC name of 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide (CID 70646726) is 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide.
What is the SMILES notation for 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide?
The canonical SMILES for 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide is CCNC(=O)C1=CC2CCc3cc(C(=O)NCC)ccc3C(C[C@H](NCC(=O)N3C(C#N)C[C@@H]4C[C@@H]43)C3CCCCC3)(c3nn[nH]n3)C2C=C1.
What is the InChIKey of 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide?
The InChIKey is ULWNTAKQDMNZIT-DCGTUTFVSA-N. The full InChI is InChI=1S/C38H49N9O3/c1-3-40-35(49)26-12-14-30-24(16-26)10-11-25-17-27(36(50)41-4-2)13-15-31(25)38(30,37-43-45-46-44-37)20-32(23-8-6-5-7-9-23)42-22-34(48)47-29(21-39)18-28-19-33(28)47/h12-17,23-24,28-30,32-33,42H,3-11,18-20,22H2,1-2H3,(H,40,49)(H,41,50)(H,43,44,45,46)/t24?,28-,29?,30?,32+,33+,38?/m1/s1.
What are the key properties of 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide?
2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide has a molecular weight of 679.87 g/mol, XLogP of 3.49, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide is sourced from PubChem (CID 70646726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).