2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-5-N,5-N,12-N,12-N-tetramethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide

C28H35N9O3S2 — CID 58253417

IUPAC2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-5-N,5-N,12-N,12-N-tetramethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide
SMILESC[C@H](CC1(c2nn[nH]n2)c2cc(C(=O)N(C)C)sc2CCc2sc(C(=O)N(C)C)cc21)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C28H35N9O3S2/c1-16(30-15-24(38)37-10-6-7-17(37)14-29)13-28(27-31-33-34-32-27)18-11-22(25(39)35(2)3)41-20(18)8-9-21-19(28)12-23(42-21)26(40)36(4)5/h11-12,16-17,30H,6-10,13,15H2,1-5H3,(H,31,32,33,34)/t16-,17+/m1/s1
InChIKeyYMAFZYOKVCGWSW-SJORKVTESA-N
MW609.78 g/mol
LogP2.04
Rot. Bonds8

About 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-5-N,5-N,12-N,12-N-tetramethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide

2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-5-N,5-N,12-N,12-N-tetramethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide (PubChem CID 58253417) has the molecular formula C28H35N9O3S2 and a molecular weight of 609.78 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-5-N,5-N,12-N,12-N-tetramethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide.

Molecular Properties

Compound Name2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-5-N,5-N,12-N,12-N-tetramethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide
PubChem CID58253417
Molecular FormulaC28H35N9O3S2
Molecular Weight609.78 g/mol
Exact Mass609.23
IUPAC Name2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-5-N,5-N,12-N,12-N-tetramethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide
SMILESC[C@H](CC1(c2nn[nH]n2)c2cc(C(=O)N(C)C)sc2CCc2sc(C(=O)N(C)C)cc21)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C28H35N9O3S2/c1-16(30-15-24(38)37-10-6-7-17(37)14-29)13-28(27-31-33-34-32-27)18-11-22(25(39)35(2)3)41-20(18)8-9-21-19(28)12-23(42-21)26(40)36(4)5/h11-12,16-17,30H,6-10,13,15H2,1-5H3,(H,31,32,33,34)/t16-,17+/m1/s1
InChIKeyYMAFZYOKVCGWSW-SJORKVTESA-N
XLogP2.04
TPSA151.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.78
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-5-N,5-N,12-N,12-N-tetramethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-5-N,5-N,12-N,12-N-tetramethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide?
The IUPAC name of 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-5-N,5-N,12-N,12-N-tetramethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide (CID 58253417) is 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-5-N,5-N,12-N,12-N-tetramethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide.
What is the SMILES notation for 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-5-N,5-N,12-N,12-N-tetramethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide?
The canonical SMILES for 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-5-N,5-N,12-N,12-N-tetramethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide is C[C@H](CC1(c2nn[nH]n2)c2cc(C(=O)N(C)C)sc2CCc2sc(C(=O)N(C)C)cc21)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-5-N,5-N,12-N,12-N-tetramethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide?
The InChIKey is YMAFZYOKVCGWSW-SJORKVTESA-N. The full InChI is InChI=1S/C28H35N9O3S2/c1-16(30-15-24(38)37-10-6-7-17(37)14-29)13-28(27-31-33-34-32-27)18-11-22(25(39)35(2)3)41-20(18)8-9-21-19(28)12-23(42-21)26(40)36(4)5/h11-12,16-17,30H,6-10,13,15H2,1-5H3,(H,31,32,33,34)/t16-,17+/m1/s1.
What are the key properties of 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-5-N,5-N,12-N,12-N-tetramethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide?
2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-5-N,5-N,12-N,12-N-tetramethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide has a molecular weight of 609.78 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-5-N,5-N,12-N,12-N-tetramethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide is sourced from PubChem (CID 58253417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).