2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyl-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C31H37N9O3 — CID 59143108

IUPAC2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyl-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESCNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(C[C@H](C)NCC(=O)N1CCC[C@H]1C#N)c1nnnn1C
InChIInChI=1S/C31H37N9O3/c1-19(35-18-27(41)40-13-5-6-24(40)17-32)16-31(30-36-37-38-39(30)4)25-11-9-22(28(42)33-2)14-20(25)7-8-21-15-23(29(43)34-3)10-12-26(21)31/h9-12,14-15,19,24,35H,5-8,13,16,18H2,1-4H3,(H,33,42)(H,34,43)/t19-,24-/m0/s1
InChIKeyAFGWORSFZSBNBQ-CYFREDJKSA-N
MW583.70 g/mol
LogP1.25
Rot. Bonds8

About 2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyl-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyl-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 59143108) has the molecular formula C31H37N9O3 and a molecular weight of 583.70 g/mol. Its IUPAC name is 2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyl-2-(1-methyltetrazol-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-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyl-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
PubChem CID59143108
Molecular FormulaC31H37N9O3
Molecular Weight583.70 g/mol
Exact Mass583.30
IUPAC Name2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyl-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESCNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(C[C@H](C)NCC(=O)N1CCC[C@H]1C#N)c1nnnn1C
InChIInChI=1S/C31H37N9O3/c1-19(35-18-27(41)40-13-5-6-24(40)17-32)16-31(30-36-37-38-39(30)4)25-11-9-22(28(42)33-2)14-20(25)7-8-21-15-23(29(43)34-3)10-12-26(21)31/h9-12,14-15,19,24,35H,5-8,13,16,18H2,1-4H3,(H,33,42)(H,34,43)/t19-,24-/m0/s1
InChIKeyAFGWORSFZSBNBQ-CYFREDJKSA-N
XLogP1.25
TPSA157.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.70
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyl-2-(1-methyltetrazol-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-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyl-2-(1-methyltetrazol-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-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyl-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 59143108) is 2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyl-2-(1-methyltetrazol-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-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyl-2-(1-methyltetrazol-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-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyl-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is CNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(C[C@H](C)NCC(=O)N1CCC[C@H]1C#N)c1nnnn1C.
What is the InChIKey of 2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyl-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The InChIKey is AFGWORSFZSBNBQ-CYFREDJKSA-N. The full InChI is InChI=1S/C31H37N9O3/c1-19(35-18-27(41)40-13-5-6-24(40)17-32)16-31(30-36-37-38-39(30)4)25-11-9-22(28(42)33-2)14-20(25)7-8-21-15-23(29(43)34-3)10-12-26(21)31/h9-12,14-15,19,24,35H,5-8,13,16,18H2,1-4H3,(H,33,42)(H,34,43)/t19-,24-/m0/s1.
What are the key properties of 2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyl-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyl-2-(1-methyltetrazol-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 583.70 g/mol, XLogP of 1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyl-2-(1-methyltetrazol-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 59143108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).