(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

C23H38N4O7S — CID 164603014

IUPAC(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC1CC2(CCN(S(C)(=O)=O)CC2)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIInChI=1S/C23H38N4O7S/c1-15(2)10-19(21(30)25-17(14-28)11-16-4-7-24-20(16)29)26-22(31)34-18-12-23(13-18)5-8-27(9-6-23)35(3,32)33/h14-19H,4-13H2,1-3H3,(H,24,29)(H,25,30)(H,26,31)/t16-,17+,19+/m1/s1
InChIKeyWKEKQPXGEGSTJK-AOIWGVFYSA-N
MW514.65 g/mol
LogP0.54
Rot. Bonds10

About (7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 164603014) has the molecular formula C23H38N4O7S and a molecular weight of 514.65 g/mol. Its IUPAC name is (7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Name(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
PubChem CID164603014
Molecular FormulaC23H38N4O7S
Molecular Weight514.65 g/mol
Exact Mass514.25
IUPAC Name(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC1CC2(CCN(S(C)(=O)=O)CC2)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIInChI=1S/C23H38N4O7S/c1-15(2)10-19(21(30)25-17(14-28)11-16-4-7-24-20(16)29)26-22(31)34-18-12-23(13-18)5-8-27(9-6-23)35(3,32)33/h14-19H,4-13H2,1-3H3,(H,24,29)(H,25,30)(H,26,31)/t16-,17+,19+/m1/s1
InChIKeyWKEKQPXGEGSTJK-AOIWGVFYSA-N
XLogP0.54
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of (7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (CID 164603014) is (7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for (7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for (7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC1CC2(CCN(S(C)(=O)=O)CC2)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O.
What is the InChIKey of (7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is WKEKQPXGEGSTJK-AOIWGVFYSA-N. The full InChI is InChI=1S/C23H38N4O7S/c1-15(2)10-19(21(30)25-17(14-28)11-16-4-7-24-20(16)29)26-22(31)34-18-12-23(13-18)5-8-27(9-6-23)35(3,32)33/h14-19H,4-13H2,1-3H3,(H,24,29)(H,25,30)(H,26,31)/t16-,17+,19+/m1/s1.
What are the key properties of (7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 514.65 g/mol, XLogP of 0.54, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 164603014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).