(2S)-1-[2-[[1-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile

C34H62N4O13 — CID 171592361

About (2S)-1-[2-[[1-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[1-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 171592361) has the molecular formula C34H62N4O13 and a molecular weight of 734.88 g/mol. Its IUPAC name is (2S)-1-[2-[[1-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-1-[2-[[1-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile
• PubChem CID: 171592361
• Molecular Formula: C34H62N4O13
• Molecular Weight: 734.88 g/mol
• Exact Mass: 734.43
• IUPAC Name: (2S)-1-[2-[[1-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile
• SMILES: CC1CC2CC(C)(NCC(=O)N3CCC[C@H]3C#N)CC(OCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)(C1)C2
• InChI: InChI=1S/C34H62N4O13/c1-21-10-22-12-33(2,36-15-28(45)38-5-3-4-23(38)14-35)20-34(11-21,13-22)51-9-8-50-7-6-37(16-24(41)29(46)31(48)26(43)18-39)17-25(42)30(47)32(49)27(44)19-40/h21-27,29-32,36,39-44,46-49H,3-13,15-20H2,1-2H3/t21?,22?,23-,24-,25-,26+,27+,29+,30+,31+,32+,33?,34?/m0/s1
• InChIKey: CGJGUWBISLLXRI-WOQUJSMOSA-N
• XLogP: -3.97
• TPSA: 280.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.88
LogP ≤ 5	-3.97
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[1-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile?

The IUPAC name of (2S)-1-[2-[[1-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 171592361) is (2S)-1-[2-[[1-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for (2S)-1-[2-[[1-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for (2S)-1-[2-[[1-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile is CC1CC2CC(C)(NCC(=O)N3CCC[C@H]3C#N)CC(OCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)(C1)C2.

What is the InChIKey of (2S)-1-[2-[[1-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile?

The InChIKey is CGJGUWBISLLXRI-WOQUJSMOSA-N. The full InChI is InChI=1S/C34H62N4O13/c1-21-10-22-12-33(2,36-15-28(45)38-5-3-4-23(38)14-35)20-34(11-21,13-22)51-9-8-50-7-6-37(16-24(41)29(46)31(48)26(43)18-39)17-25(42)30(47)32(49)27(44)19-40/h21-27,29-32,36,39-44,46-49H,3-13,15-20H2,1-2H3/t21?,22?,23-,24-,25-,26+,27+,29+,30+,31+,32+,33?,34?/m0/s1.

What are the key properties of (2S)-1-[2-[[1-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile?

(2S)-1-[2-[[1-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 734.88 g/mol, XLogP of -3.97, 22 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[1-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 171592361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).