2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide

C25H29N9O2S2 — CID 70322765

About 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-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-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-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 70322765) has the molecular formula C25H29N9O2S2 and a molecular weight of 551.70 g/mol. Its IUPAC name is 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-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 Name: 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-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: 70322765
• Molecular Formula: C25H29N9O2S2
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.19
• IUPAC Name: 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide
• SMILES: C=C(CN[C@H](C)CC1(c2nn[nH]n2)c2cc(C(N)=O)sc2CCc2sc(C(N)=O)cc21)N1CCCC1C#N
• InChI: InChI=1S/C25H29N9O2S2/c1-13(29-12-14(2)34-7-3-4-15(34)11-26)10-25(24-30-32-33-31-24)16-8-20(22(27)35)37-18(16)5-6-19-17(25)9-21(38-19)23(28)36/h8-9,13,15,29H,2-7,10,12H2,1H3,(H2,27,35)(H2,28,36)(H,30,31,32,33)/t13-,15?/m1/s1
• InChIKey: KLQGKNGIRJZDPW-AFYYWNPRSA-N
• XLogP: 1.82
• TPSA: 179.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-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-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-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 70322765) is 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-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-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-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-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-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(CN[C@H](C)CC1(c2nn[nH]n2)c2cc(C(N)=O)sc2CCc2sc(C(N)=O)cc21)N1CCCC1C#N.

What is the InChIKey of 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-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 KLQGKNGIRJZDPW-AFYYWNPRSA-N. The full InChI is InChI=1S/C25H29N9O2S2/c1-13(29-12-14(2)34-7-3-4-15(34)11-26)10-25(24-30-32-33-31-24)16-8-20(22(27)35)37-18(16)5-6-19-17(25)9-21(38-19)23(28)36/h8-9,13,15,29H,2-7,10,12H2,1H3,(H2,27,35)(H2,28,36)(H,30,31,32,33)/t13-,15?/m1/s1.

What are the key properties of 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-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-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-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 551.70 g/mol, XLogP of 1.82, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-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 70322765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).