(2S)-N-[(1R,4S)-7,7-dimethyl-1-(spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-3-(1H-imidazol-5-yl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide

C34H45N7O4S — CID 101120137

IUPAC(2S)-N-[(1R,4S)-7,7-dimethyl-1-(spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-3-(1H-imidazol-5-yl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CC1)Cc1ccccc1C3)C(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1cnc[nH]1)C2
InChIInChI=1S/C34H45N7O4S/c1-32(2)25-7-8-34(32,20-46(44,45)41-11-9-33(10-12-41)16-23-5-3-4-6-24(23)17-33)29(13-25)40-31(43)28(14-26-18-35-21-37-26)39-30(42)15-27-19-36-22-38-27/h3-6,18-19,21-22,25,28-29H,7-17,20H2,1-2H3,(H,35,37)(H,36,38)(H,39,42)(H,40,43)/t25-,28-,29?,34-/m0/s1
InChIKeySJYZTDOIMKWPQM-IAOVYIFESA-N
MW647.85 g/mol
LogP2.92
Rot. Bonds10

About (2S)-N-[(1R,4S)-7,7-dimethyl-1-(spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-3-(1H-imidazol-5-yl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide

(2S)-N-[(1R,4S)-7,7-dimethyl-1-(spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-3-(1H-imidazol-5-yl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide (PubChem CID 101120137) has the molecular formula C34H45N7O4S and a molecular weight of 647.85 g/mol. Its IUPAC name is (2S)-N-[(1R,4S)-7,7-dimethyl-1-(spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-3-(1H-imidazol-5-yl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R,4S)-7,7-dimethyl-1-(spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-3-(1H-imidazol-5-yl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide
PubChem CID101120137
Molecular FormulaC34H45N7O4S
Molecular Weight647.85 g/mol
Exact Mass647.33
IUPAC Name(2S)-N-[(1R,4S)-7,7-dimethyl-1-(spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-3-(1H-imidazol-5-yl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CC1)Cc1ccccc1C3)C(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1cnc[nH]1)C2
InChIInChI=1S/C34H45N7O4S/c1-32(2)25-7-8-34(32,20-46(44,45)41-11-9-33(10-12-41)16-23-5-3-4-6-24(23)17-33)29(13-25)40-31(43)28(14-26-18-35-21-37-26)39-30(42)15-27-19-36-22-38-27/h3-6,18-19,21-22,25,28-29H,7-17,20H2,1-2H3,(H,35,37)(H,36,38)(H,39,42)(H,40,43)/t25-,28-,29?,34-/m0/s1
InChIKeySJYZTDOIMKWPQM-IAOVYIFESA-N
XLogP2.92
TPSA152.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.85
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1R,4S)-7,7-dimethyl-1-(spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-3-(1H-imidazol-5-yl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,4S)-7,7-dimethyl-1-(spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-3-(1H-imidazol-5-yl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(1R,4S)-7,7-dimethyl-1-(spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-3-(1H-imidazol-5-yl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide (CID 101120137) is (2S)-N-[(1R,4S)-7,7-dimethyl-1-(spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-3-(1H-imidazol-5-yl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(1R,4S)-7,7-dimethyl-1-(spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-3-(1H-imidazol-5-yl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(1R,4S)-7,7-dimethyl-1-(spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-3-(1H-imidazol-5-yl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CC1)Cc1ccccc1C3)C(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1cnc[nH]1)C2.
What is the InChIKey of (2S)-N-[(1R,4S)-7,7-dimethyl-1-(spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-3-(1H-imidazol-5-yl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide?
The InChIKey is SJYZTDOIMKWPQM-IAOVYIFESA-N. The full InChI is InChI=1S/C34H45N7O4S/c1-32(2)25-7-8-34(32,20-46(44,45)41-11-9-33(10-12-41)16-23-5-3-4-6-24(23)17-33)29(13-25)40-31(43)28(14-26-18-35-21-37-26)39-30(42)15-27-19-36-22-38-27/h3-6,18-19,21-22,25,28-29H,7-17,20H2,1-2H3,(H,35,37)(H,36,38)(H,39,42)(H,40,43)/t25-,28-,29?,34-/m0/s1.
What are the key properties of (2S)-N-[(1R,4S)-7,7-dimethyl-1-(spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-3-(1H-imidazol-5-yl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide?
(2S)-N-[(1R,4S)-7,7-dimethyl-1-(spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-3-(1H-imidazol-5-yl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide has a molecular weight of 647.85 g/mol, XLogP of 2.92, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,4S)-7,7-dimethyl-1-(spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-3-(1H-imidazol-5-yl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide is sourced from PubChem (CID 101120137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).