2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C33H43N7O3 — CID 70646609

IUPAC2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESC/N=C(\N)C1(C[C@H](C)NCC(=O)N2CCCC2C#N)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21
InChIInChI=1S/C33H43N7O3/c1-21(37-20-29(41)40-15-7-8-26(40)19-34)18-33(32(35)36-2)27-13-11-24(30(42)38(3)4)16-22(27)9-10-23-17-25(12-14-28(23)33)31(43)39(5)6/h11-14,16-17,21,26,37H,7-10,15,18,20H2,1-6H3,(H2,35,36)/t21-,26?/m0/s1
InChIKeyHUXRFMUEJTWBAY-GVNKFJBHSA-N
MW585.75 g/mol
LogP2.34
Rot. Bonds8

About 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 70646609) has the molecular formula C33H43N7O3 and a molecular weight of 585.75 g/mol. Its IUPAC name is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
PubChem CID70646609
Molecular FormulaC33H43N7O3
Molecular Weight585.75 g/mol
Exact Mass585.34
IUPAC Name2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESC/N=C(\N)C1(C[C@H](C)NCC(=O)N2CCCC2C#N)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21
InChIInChI=1S/C33H43N7O3/c1-21(37-20-29(41)40-15-7-8-26(40)19-34)18-33(32(35)36-2)27-13-11-24(30(42)38(3)4)16-22(27)9-10-23-17-25(12-14-28(23)33)31(43)39(5)6/h11-14,16-17,21,26,37H,7-10,15,18,20H2,1-6H3,(H2,35,36)/t21-,26?/m0/s1
InChIKeyHUXRFMUEJTWBAY-GVNKFJBHSA-N
XLogP2.34
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.75
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The IUPAC name of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 70646609) is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-methylcarbamimidoyl)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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The canonical SMILES for 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is C/N=C(\N)C1(C[C@H](C)NCC(=O)N2CCCC2C#N)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21.
What is the InChIKey of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The InChIKey is HUXRFMUEJTWBAY-GVNKFJBHSA-N. The full InChI is InChI=1S/C33H43N7O3/c1-21(37-20-29(41)40-15-7-8-26(40)19-34)18-33(32(35)36-2)27-13-11-24(30(42)38(3)4)16-22(27)9-10-23-17-25(12-14-28(23)33)31(43)39(5)6/h11-14,16-17,21,26,37H,7-10,15,18,20H2,1-6H3,(H2,35,36)/t21-,26?/m0/s1.
What are the key properties of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 585.75 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 70646609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).