2-[(2R)-2-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]propyl]-N-propan-2-yl-13-[1-(propan-2-ylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide

C38H55N9O — CID 143319720

IUPAC2-[(2R)-2-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]propyl]-N-propan-2-yl-13-[1-(propan-2-ylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide
SMILESC=C(NC(C)C)C1CCC2C(CCc3cc(C(=O)NC(C)C)ccc3C2(C[C@@H](C)NCC(=C)N2C(C#N)C[C@@H]3[C@H](C)[C@@H]32)c2nn[nH]n2)C1
InChIInChI=1S/C38H55N9O/c1-21(2)41-26(8)27-11-13-33-28(15-27)9-10-29-16-30(36(48)42-22(3)4)12-14-34(29)38(33,37-43-45-46-44-37)18-23(5)40-20-24(6)47-31(19-39)17-32-25(7)35(32)47/h12,14,16,21-23,25,27-28,31-33,35,40-41H,6,8-11,13,15,17-18,20H2,1-5,7H3,(H,42,48)(H,43,44,45,46)/t23-,25+,27?,28?,31?,32-,33?,35+,38?/m1/s1
InChIKeyBYCVGINQLQKVAX-WBXUSHGCSA-N
MW653.92 g/mol
LogP5.23
Rot. Bonds12

About 2-[(2R)-2-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]propyl]-N-propan-2-yl-13-[1-(propan-2-ylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide

2-[(2R)-2-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]propyl]-N-propan-2-yl-13-[1-(propan-2-ylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide (PubChem CID 143319720) has the molecular formula C38H55N9O and a molecular weight of 653.92 g/mol. Its IUPAC name is 2-[(2R)-2-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]propyl]-N-propan-2-yl-13-[1-(propan-2-ylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide.

Molecular Properties

Compound Name2-[(2R)-2-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]propyl]-N-propan-2-yl-13-[1-(propan-2-ylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide
PubChem CID143319720
Molecular FormulaC38H55N9O
Molecular Weight653.92 g/mol
Exact Mass653.45
IUPAC Name2-[(2R)-2-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]propyl]-N-propan-2-yl-13-[1-(propan-2-ylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide
SMILESC=C(NC(C)C)C1CCC2C(CCc3cc(C(=O)NC(C)C)ccc3C2(C[C@@H](C)NCC(=C)N2C(C#N)C[C@@H]3[C@H](C)[C@@H]32)c2nn[nH]n2)C1
InChIInChI=1S/C38H55N9O/c1-21(2)41-26(8)27-11-13-33-28(15-27)9-10-29-16-30(36(48)42-22(3)4)12-14-34(29)38(33,37-43-45-46-44-37)18-23(5)40-20-24(6)47-31(19-39)17-32-25(7)35(32)47/h12,14,16,21-23,25,27-28,31-33,35,40-41H,6,8-11,13,15,17-18,20H2,1-5,7H3,(H,42,48)(H,43,44,45,46)/t23-,25+,27?,28?,31?,32-,33?,35+,38?/m1/s1
InChIKeyBYCVGINQLQKVAX-WBXUSHGCSA-N
XLogP5.23
TPSA134.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.92
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(2R)-2-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]propyl]-N-propan-2-yl-13-[1-(propan-2-ylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]propyl]-N-propan-2-yl-13-[1-(propan-2-ylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide?
The IUPAC name of 2-[(2R)-2-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]propyl]-N-propan-2-yl-13-[1-(propan-2-ylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide (CID 143319720) is 2-[(2R)-2-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]propyl]-N-propan-2-yl-13-[1-(propan-2-ylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide.
What is the SMILES notation for 2-[(2R)-2-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]propyl]-N-propan-2-yl-13-[1-(propan-2-ylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide?
The canonical SMILES for 2-[(2R)-2-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]propyl]-N-propan-2-yl-13-[1-(propan-2-ylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide is C=C(NC(C)C)C1CCC2C(CCc3cc(C(=O)NC(C)C)ccc3C2(C[C@@H](C)NCC(=C)N2C(C#N)C[C@@H]3[C@H](C)[C@@H]32)c2nn[nH]n2)C1.
What is the InChIKey of 2-[(2R)-2-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]propyl]-N-propan-2-yl-13-[1-(propan-2-ylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide?
The InChIKey is BYCVGINQLQKVAX-WBXUSHGCSA-N. The full InChI is InChI=1S/C38H55N9O/c1-21(2)41-26(8)27-11-13-33-28(15-27)9-10-29-16-30(36(48)42-22(3)4)12-14-34(29)38(33,37-43-45-46-44-37)18-23(5)40-20-24(6)47-31(19-39)17-32-25(7)35(32)47/h12,14,16,21-23,25,27-28,31-33,35,40-41H,6,8-11,13,15,17-18,20H2,1-5,7H3,(H,42,48)(H,43,44,45,46)/t23-,25+,27?,28?,31?,32-,33?,35+,38?/m1/s1.
What are the key properties of 2-[(2R)-2-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]propyl]-N-propan-2-yl-13-[1-(propan-2-ylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide?
2-[(2R)-2-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]propyl]-N-propan-2-yl-13-[1-(propan-2-ylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide has a molecular weight of 653.92 g/mol, XLogP of 5.23, 12 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,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]propyl]-N-propan-2-yl-13-[1-(propan-2-ylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide is sourced from PubChem (CID 143319720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).