2-[(2R)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-13-N-[2-(dimethylamino)ethyl]-6-N-[2-(methylamino)ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C38H53N11O2 — CID 70322984

IUPAC2-[(2R)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-13-N-[2-(dimethylamino)ethyl]-6-N-[2-(methylamino)ethyl]-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(CN[C@H](C)CC1(c2nn[nH]n2)c2ccc(C(=O)NCCNC)cc2CCc2cc(C(=O)NCCN(C)C)ccc21)N1C(C#N)C[C@H](C)C1C
InChIInChI=1S/C38H53N11O2/c1-24-18-32(22-39)49(27(24)4)26(3)23-43-25(2)21-38(37-44-46-47-45-37)33-12-10-30(35(50)41-15-14-40-5)19-28(33)8-9-29-20-31(11-13-34(29)38)36(51)42-16-17-48(6)7/h10-13,19-20,24-25,27,32,40,43H,3,8-9,14-18,21,23H2,1-2,4-7H3,(H,41,50)(H,42,51)(H,44,45,46,47)/t24-,25+,27?,32?,38?/m0/s1
InChIKeyLEJAXTPGLXMKTB-TVXKSVDDSA-N
MW695.92 g/mol
LogP2.38
Rot. Bonds15

About 2-[(2R)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-13-N-[2-(dimethylamino)ethyl]-6-N-[2-(methylamino)ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[(2R)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-13-N-[2-(dimethylamino)ethyl]-6-N-[2-(methylamino)ethyl]-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 70322984) has the molecular formula C38H53N11O2 and a molecular weight of 695.92 g/mol. Its IUPAC name is 2-[(2R)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-13-N-[2-(dimethylamino)ethyl]-6-N-[2-(methylamino)ethyl]-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 Name2-[(2R)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-13-N-[2-(dimethylamino)ethyl]-6-N-[2-(methylamino)ethyl]-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 CID70322984
Molecular FormulaC38H53N11O2
Molecular Weight695.92 g/mol
Exact Mass695.44
IUPAC Name2-[(2R)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-13-N-[2-(dimethylamino)ethyl]-6-N-[2-(methylamino)ethyl]-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(CN[C@H](C)CC1(c2nn[nH]n2)c2ccc(C(=O)NCCNC)cc2CCc2cc(C(=O)NCCN(C)C)ccc21)N1C(C#N)C[C@H](C)C1C
InChIInChI=1S/C38H53N11O2/c1-24-18-32(22-39)49(27(24)4)26(3)23-43-25(2)21-38(37-44-46-47-45-37)33-12-10-30(35(50)41-15-14-40-5)19-28(33)8-9-29-20-31(11-13-34(29)38)36(51)42-16-17-48(6)7/h10-13,19-20,24-25,27,32,40,43H,3,8-9,14-18,21,23H2,1-2,4-7H3,(H,41,50)(H,42,51)(H,44,45,46,47)/t24-,25+,27?,32?,38?/m0/s1
InChIKeyLEJAXTPGLXMKTB-TVXKSVDDSA-N
XLogP2.38
TPSA166.99 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.92
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(2R)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-13-N-[2-(dimethylamino)ethyl]-6-N-[2-(methylamino)ethyl]-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 2-[(2R)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-13-N-[2-(dimethylamino)ethyl]-6-N-[2-(methylamino)ethyl]-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 2-[(2R)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-13-N-[2-(dimethylamino)ethyl]-6-N-[2-(methylamino)ethyl]-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 70322984) is 2-[(2R)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-13-N-[2-(dimethylamino)ethyl]-6-N-[2-(methylamino)ethyl]-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 2-[(2R)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-13-N-[2-(dimethylamino)ethyl]-6-N-[2-(methylamino)ethyl]-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 2-[(2R)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-13-N-[2-(dimethylamino)ethyl]-6-N-[2-(methylamino)ethyl]-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(CN[C@H](C)CC1(c2nn[nH]n2)c2ccc(C(=O)NCCNC)cc2CCc2cc(C(=O)NCCN(C)C)ccc21)N1C(C#N)C[C@H](C)C1C.
What is the InChIKey of 2-[(2R)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-13-N-[2-(dimethylamino)ethyl]-6-N-[2-(methylamino)ethyl]-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 LEJAXTPGLXMKTB-TVXKSVDDSA-N. The full InChI is InChI=1S/C38H53N11O2/c1-24-18-32(22-39)49(27(24)4)26(3)23-43-25(2)21-38(37-44-46-47-45-37)33-12-10-30(35(50)41-15-14-40-5)19-28(33)8-9-29-20-31(11-13-34(29)38)36(51)42-16-17-48(6)7/h10-13,19-20,24-25,27,32,40,43H,3,8-9,14-18,21,23H2,1-2,4-7H3,(H,41,50)(H,42,51)(H,44,45,46,47)/t24-,25+,27?,32?,38?/m0/s1.
What are the key properties of 2-[(2R)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-13-N-[2-(dimethylamino)ethyl]-6-N-[2-(methylamino)ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
2-[(2R)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-13-N-[2-(dimethylamino)ethyl]-6-N-[2-(methylamino)ethyl]-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 695.92 g/mol, XLogP of 2.38, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-13-N-[2-(dimethylamino)ethyl]-6-N-[2-(methylamino)ethyl]-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 70322984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).