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

C32H39N9O3 — CID 70647252

IUPAC2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3,3-dimethylbutyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide
SMILESCC(C)(C)[C@H](CC1(c2nn[nH]n2)c2ccc(C(N)=O)cc2CCC2C=C(C(N)=O)C=CC21)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C32H39N9O3/c1-31(2,3)26(36-16-27(42)41-22(15-33)12-21-13-25(21)41)14-32(30-37-39-40-38-30)23-8-6-19(28(34)43)10-17(23)4-5-18-11-20(29(35)44)7-9-24(18)32/h6-11,17,21-23,25-26,36H,4-5,12-14,16H2,1-3H3,(H2,34,43)(H2,35,44)(H,37,38,39,40)/t17?,21-,22?,23?,25+,26+,32?/m1/s1
InChIKeySOSDTHPFTAHJTA-AEFWZMTFSA-N
MW597.72 g/mol
LogP1.65
Rot. Bonds8

About 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3,3-dimethylbutyl]-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]-3,3-dimethylbutyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide (PubChem CID 70647252) has the molecular formula C32H39N9O3 and a molecular weight of 597.72 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]-3,3-dimethylbutyl]-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]-3,3-dimethylbutyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide
PubChem CID70647252
Molecular FormulaC32H39N9O3
Molecular Weight597.72 g/mol
Exact Mass597.32
IUPAC Name2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3,3-dimethylbutyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide
SMILESCC(C)(C)[C@H](CC1(c2nn[nH]n2)c2ccc(C(N)=O)cc2CCC2C=C(C(N)=O)C=CC21)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C32H39N9O3/c1-31(2,3)26(36-16-27(42)41-22(15-33)12-21-13-25(21)41)14-32(30-37-39-40-38-30)23-8-6-19(28(34)43)10-17(23)4-5-18-11-20(29(35)44)7-9-24(18)32/h6-11,17,21-23,25-26,36H,4-5,12-14,16H2,1-3H3,(H2,34,43)(H2,35,44)(H,37,38,39,40)/t17?,21-,22?,23?,25+,26+,32?/m1/s1
InChIKeySOSDTHPFTAHJTA-AEFWZMTFSA-N
XLogP1.65
TPSA196.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.72
LogP ≤ 51.65
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]-3,3-dimethylbutyl]-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]-3,3-dimethylbutyl]-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]-3,3-dimethylbutyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide (CID 70647252) is 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3,3-dimethylbutyl]-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]-3,3-dimethylbutyl]-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]-3,3-dimethylbutyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide is CC(C)(C)[C@H](CC1(c2nn[nH]n2)c2ccc(C(N)=O)cc2CCC2C=C(C(N)=O)C=CC21)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3,3-dimethylbutyl]-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 SOSDTHPFTAHJTA-AEFWZMTFSA-N. The full InChI is InChI=1S/C32H39N9O3/c1-31(2,3)26(36-16-27(42)41-22(15-33)12-21-13-25(21)41)14-32(30-37-39-40-38-30)23-8-6-19(28(34)43)10-17(23)4-5-18-11-20(29(35)44)7-9-24(18)32/h6-11,17,21-23,25-26,36H,4-5,12-14,16H2,1-3H3,(H2,34,43)(H2,35,44)(H,37,38,39,40)/t17?,21-,22?,23?,25+,26+,32?/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]-3,3-dimethylbutyl]-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]-3,3-dimethylbutyl]-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 597.72 g/mol, XLogP of 1.65, 8 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]-3,3-dimethylbutyl]-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 70647252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).