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

C31H37N9O3 — CID 70646959

IUPAC2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-methylbutyl]-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@@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/C31H37N9O3/c1-16(2)25(35-15-27(41)40-22(14-32)11-21-12-26(21)40)13-31(30-36-38-39-37-30)23-7-5-19(28(33)42)9-17(23)3-4-18-10-20(29(34)43)6-8-24(18)31/h5-10,16-17,21-23,25-26,35H,3-4,11-13,15H2,1-2H3,(H2,33,42)(H2,34,43)(H,36,37,38,39)/t17?,21-,22?,23?,25-,26+,31?/m1/s1
InChIKeyWWRLASWCBWARNY-DCSYFUAESA-N
MW583.70 g/mol
LogP1.26
Rot. Bonds9

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

2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-methylbutyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide (PubChem CID 70646959) has the molecular formula C31H37N9O3 and a molecular weight of 583.70 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-methylbutyl]-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-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-methylbutyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide
PubChem CID70646959
Molecular FormulaC31H37N9O3
Molecular Weight583.70 g/mol
Exact Mass583.30
IUPAC Name2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-methylbutyl]-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@@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/C31H37N9O3/c1-16(2)25(35-15-27(41)40-22(14-32)11-21-12-26(21)40)13-31(30-36-38-39-37-30)23-7-5-19(28(33)42)9-17(23)3-4-18-10-20(29(34)43)6-8-24(18)31/h5-10,16-17,21-23,25-26,35H,3-4,11-13,15H2,1-2H3,(H2,33,42)(H2,34,43)(H,36,37,38,39)/t17?,21-,22?,23?,25-,26+,31?/m1/s1
InChIKeyWWRLASWCBWARNY-DCSYFUAESA-N
XLogP1.26
TPSA196.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.70
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-methylbutyl]-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-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-methylbutyl]-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-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-methylbutyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide (CID 70646959) is 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-methylbutyl]-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-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-methylbutyl]-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-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-methylbutyl]-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@@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-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-methylbutyl]-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 WWRLASWCBWARNY-DCSYFUAESA-N. The full InChI is InChI=1S/C31H37N9O3/c1-16(2)25(35-15-27(41)40-22(14-32)11-21-12-26(21)40)13-31(30-36-38-39-37-30)23-7-5-19(28(33)42)9-17(23)3-4-18-10-20(29(34)43)6-8-24(18)31/h5-10,16-17,21-23,25-26,35H,3-4,11-13,15H2,1-2H3,(H2,33,42)(H2,34,43)(H,36,37,38,39)/t17?,21-,22?,23?,25-,26+,31?/m1/s1.
What are the key properties of 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-methylbutyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide?
2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-methylbutyl]-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 583.70 g/mol, XLogP of 1.26, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-methylbutyl]-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 70646959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).