2-[(2R)-2-[2-[(1-cyano-2-cyclobutylethyl)amino]prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C39H53N9O4 — CID 143415922

IUPAC2-[(2R)-2-[2-[(1-cyano-2-cyclobutylethyl)amino]prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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)NCC(C)(C)O)cc2CCc2cc(C(=O)NCC(C)(C)O)ccc21)NC(C#N)CC1CCC1
InChIInChI=1S/C39H53N9O4/c1-24(41-21-25(2)44-31(20-40)16-26-8-7-9-26)19-39(36-45-47-48-46-36)32-14-12-29(34(49)42-22-37(3,4)51)17-27(32)10-11-28-18-30(13-15-33(28)39)35(50)43-23-38(5,6)52/h12-15,17-18,24,26,31,41,44,51-52H,2,7-11,16,19,21-23H2,1,3-6H3,(H,42,49)(H,43,50)(H,45,46,47,48)/t24-,31?/m1/s1
InChIKeyHQLMIKVFFOCEMA-LZDHLTRGSA-N
MW711.91 g/mol
LogP3.19
Rot. Bonds16

About 2-[(2R)-2-[2-[(1-cyano-2-cyclobutylethyl)amino]prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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-[(1-cyano-2-cyclobutylethyl)amino]prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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 143415922) has the molecular formula C39H53N9O4 and a molecular weight of 711.91 g/mol. Its IUPAC name is 2-[(2R)-2-[2-[(1-cyano-2-cyclobutylethyl)amino]prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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-[(1-cyano-2-cyclobutylethyl)amino]prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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 CID143415922
Molecular FormulaC39H53N9O4
Molecular Weight711.91 g/mol
Exact Mass711.42
IUPAC Name2-[(2R)-2-[2-[(1-cyano-2-cyclobutylethyl)amino]prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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)NCC(C)(C)O)cc2CCc2cc(C(=O)NCC(C)(C)O)ccc21)NC(C#N)CC1CCC1
InChIInChI=1S/C39H53N9O4/c1-24(41-21-25(2)44-31(20-40)16-26-8-7-9-26)19-39(36-45-47-48-46-36)32-14-12-29(34(49)42-22-37(3,4)51)17-27(32)10-11-28-18-30(13-15-33(28)39)35(50)43-23-38(5,6)52/h12-15,17-18,24,26,31,41,44,51-52H,2,7-11,16,19,21-23H2,1,3-6H3,(H,42,49)(H,43,50)(H,45,46,47,48)/t24-,31?/m1/s1
InChIKeyHQLMIKVFFOCEMA-LZDHLTRGSA-N
XLogP3.19
TPSA200.97 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.91
LogP ≤ 53.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 2-[(2R)-2-[2-[(1-cyano-2-cyclobutylethyl)amino]prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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-[(1-cyano-2-cyclobutylethyl)amino]prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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-[(1-cyano-2-cyclobutylethyl)amino]prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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 143415922) is 2-[(2R)-2-[2-[(1-cyano-2-cyclobutylethyl)amino]prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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-[(1-cyano-2-cyclobutylethyl)amino]prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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-[(1-cyano-2-cyclobutylethyl)amino]prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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)NCC(C)(C)O)cc2CCc2cc(C(=O)NCC(C)(C)O)ccc21)NC(C#N)CC1CCC1.
What is the InChIKey of 2-[(2R)-2-[2-[(1-cyano-2-cyclobutylethyl)amino]prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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 HQLMIKVFFOCEMA-LZDHLTRGSA-N. The full InChI is InChI=1S/C39H53N9O4/c1-24(41-21-25(2)44-31(20-40)16-26-8-7-9-26)19-39(36-45-47-48-46-36)32-14-12-29(34(49)42-22-37(3,4)51)17-27(32)10-11-28-18-30(13-15-33(28)39)35(50)43-23-38(5,6)52/h12-15,17-18,24,26,31,41,44,51-52H,2,7-11,16,19,21-23H2,1,3-6H3,(H,42,49)(H,43,50)(H,45,46,47,48)/t24-,31?/m1/s1.
What are the key properties of 2-[(2R)-2-[2-[(1-cyano-2-cyclobutylethyl)amino]prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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-[(1-cyano-2-cyclobutylethyl)amino]prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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 711.91 g/mol, XLogP of 3.19, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[2-[(1-cyano-2-cyclobutylethyl)amino]prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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 143415922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).