(2R)-2-[[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoic acid

C34H51N3O7S2 — CID 10349571

IUPAC(2R)-2-[[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](C(=O)O)N(C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H51N3O7S2/c1-31(2,3)44-30(41)37(26(28(38)39)13-20-45-6)29(40)35-27-21-24-12-15-34(27,32(24,4)5)22-46(42,43)36-18-16-33(17-19-36)14-11-23-9-7-8-10-25(23)33/h7-10,24,26-27H,11-22H2,1-6H3,(H,35,40)(H,38,39)/t24-,26-,27+,34-/m1/s1
InChIKeyNBBCVFXRBCHEHW-DHOHNOCJSA-N
MW677.93 g/mol
LogP5.64
Rot. Bonds9

About (2R)-2-[[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10349571) has the molecular formula C34H51N3O7S2 and a molecular weight of 677.93 g/mol. Its IUPAC name is (2R)-2-[[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10349571
Molecular FormulaC34H51N3O7S2
Molecular Weight677.93 g/mol
Exact Mass677.32
IUPAC Name(2R)-2-[[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](C(=O)O)N(C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H51N3O7S2/c1-31(2,3)44-30(41)37(26(28(38)39)13-20-45-6)29(40)35-27-21-24-12-15-34(27,32(24,4)5)22-46(42,43)36-18-16-33(17-19-36)14-11-23-9-7-8-10-25(23)33/h7-10,24,26-27H,11-22H2,1-6H3,(H,35,40)(H,38,39)/t24-,26-,27+,34-/m1/s1
InChIKeyNBBCVFXRBCHEHW-DHOHNOCJSA-N
XLogP5.64
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.93
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoic acid (CID 10349571) is (2R)-2-[[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](C(=O)O)N(C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-[[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is NBBCVFXRBCHEHW-DHOHNOCJSA-N. The full InChI is InChI=1S/C34H51N3O7S2/c1-31(2,3)44-30(41)37(26(28(38)39)13-20-45-6)29(40)35-27-21-24-12-15-34(27,32(24,4)5)22-46(42,43)36-18-16-33(17-19-36)14-11-23-9-7-8-10-25(23)33/h7-10,24,26-27H,11-22H2,1-6H3,(H,35,40)(H,38,39)/t24-,26-,27+,34-/m1/s1.
What are the key properties of (2R)-2-[[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 677.93 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10349571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).