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

C37H47N9O3 — CID 70647520

IUPAC6-N,13-N-ditert-butyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESC[C@H](CC1(c2nn[nH]n2)c2ccc(C(=O)NC(C)(C)C)cc2CCc2cc(C(=O)NC(C)(C)C)ccc21)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C37H47N9O3/c1-21(39-20-31(47)46-27(19-38)16-26-17-30(26)46)18-37(34-42-44-45-43-34)28-12-10-24(32(48)40-35(2,3)4)14-22(28)8-9-23-15-25(11-13-29(23)37)33(49)41-36(5,6)7/h10-15,21,26-27,30,39H,8-9,16-18,20H2,1-7H3,(H,40,48)(H,41,49)(H,42,43,44,45)/t21-,26-,27?,30+/m1/s1
InChIKeyQYSKKHBFZBSJNY-NAGJEVNVSA-N
MW665.84 g/mol
LogP3.57
Rot. Bonds8

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

6-N,13-N-ditert-butyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 70647520) has the molecular formula C37H47N9O3 and a molecular weight of 665.84 g/mol. Its IUPAC name is 6-N,13-N-ditert-butyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

Molecular Properties

Compound Name6-N,13-N-ditert-butyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
PubChem CID70647520
Molecular FormulaC37H47N9O3
Molecular Weight665.84 g/mol
Exact Mass665.38
IUPAC Name6-N,13-N-ditert-butyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESC[C@H](CC1(c2nn[nH]n2)c2ccc(C(=O)NC(C)(C)C)cc2CCc2cc(C(=O)NC(C)(C)C)ccc21)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C37H47N9O3/c1-21(39-20-31(47)46-27(19-38)16-26-17-30(26)46)18-37(34-42-44-45-43-34)28-12-10-24(32(48)40-35(2,3)4)14-22(28)8-9-23-15-25(11-13-29(23)37)33(49)41-36(5,6)7/h10-15,21,26-27,30,39H,8-9,16-18,20H2,1-7H3,(H,40,48)(H,41,49)(H,42,43,44,45)/t21-,26-,27?,30+/m1/s1
InChIKeyQYSKKHBFZBSJNY-NAGJEVNVSA-N
XLogP3.57
TPSA168.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.84
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-N,13-N-ditert-butyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The IUPAC name of 6-N,13-N-ditert-butyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 70647520) is 6-N,13-N-ditert-butyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.
What is the SMILES notation for 6-N,13-N-ditert-butyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The canonical SMILES for 6-N,13-N-ditert-butyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is C[C@H](CC1(c2nn[nH]n2)c2ccc(C(=O)NC(C)(C)C)cc2CCc2cc(C(=O)NC(C)(C)C)ccc21)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of 6-N,13-N-ditert-butyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The InChIKey is QYSKKHBFZBSJNY-NAGJEVNVSA-N. The full InChI is InChI=1S/C37H47N9O3/c1-21(39-20-31(47)46-27(19-38)16-26-17-30(26)46)18-37(34-42-44-45-43-34)28-12-10-24(32(48)40-35(2,3)4)14-22(28)8-9-23-15-25(11-13-29(23)37)33(49)41-36(5,6)7/h10-15,21,26-27,30,39H,8-9,16-18,20H2,1-7H3,(H,40,48)(H,41,49)(H,42,43,44,45)/t21-,26-,27?,30+/m1/s1.
What are the key properties of 6-N,13-N-ditert-butyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
6-N,13-N-ditert-butyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 665.84 g/mol, XLogP of 3.57, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,13-N-ditert-butyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 70647520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).