(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-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

C21H34N4O7S — CID 164603036

IUPAC(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-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(C1)CN(S(C)(=O)=O)C2)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIInChI=1S/C21H34N4O7S/c1-13(2)6-17(19(28)23-15(10-26)7-14-4-5-22-18(14)27)24-20(29)32-16-8-21(9-16)11-25(12-21)33(3,30)31/h10,13-17H,4-9,11-12H2,1-3H3,(H,22,27)(H,23,28)(H,24,29)/t14-,15+,17+/m1/s1
InChIKeyLNYJCRYARNXWHY-VYDXJSESSA-N
MW486.59 g/mol
LogP-0.24
Rot. Bonds10

About (2-methylsulfonyl-2-azaspiro[3.3]heptan-6-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

(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-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 164603036) has the molecular formula C21H34N4O7S and a molecular weight of 486.59 g/mol. Its IUPAC name is (2-methylsulfonyl-2-azaspiro[3.3]heptan-6-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(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-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 CID164603036
Molecular FormulaC21H34N4O7S
Molecular Weight486.59 g/mol
Exact Mass486.21
IUPAC Name(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-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(C1)CN(S(C)(=O)=O)C2)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIInChI=1S/C21H34N4O7S/c1-13(2)6-17(19(28)23-15(10-26)7-14-4-5-22-18(14)27)24-20(29)32-16-8-21(9-16)11-25(12-21)33(3,30)31/h10,13-17H,4-9,11-12H2,1-3H3,(H,22,27)(H,23,28)(H,24,29)/t14-,15+,17+/m1/s1
InChIKeyLNYJCRYARNXWHY-VYDXJSESSA-N
XLogP-0.24
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 5-0.24
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 (2-methylsulfonyl-2-azaspiro[3.3]heptan-6-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 (2-methylsulfonyl-2-azaspiro[3.3]heptan-6-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 164603036) is (2-methylsulfonyl-2-azaspiro[3.3]heptan-6-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 (2-methylsulfonyl-2-azaspiro[3.3]heptan-6-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 (2-methylsulfonyl-2-azaspiro[3.3]heptan-6-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(C1)CN(S(C)(=O)=O)C2)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O.
What is the InChIKey of (2-methylsulfonyl-2-azaspiro[3.3]heptan-6-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 LNYJCRYARNXWHY-VYDXJSESSA-N. The full InChI is InChI=1S/C21H34N4O7S/c1-13(2)6-17(19(28)23-15(10-26)7-14-4-5-22-18(14)27)24-20(29)32-16-8-21(9-16)11-25(12-21)33(3,30)31/h10,13-17H,4-9,11-12H2,1-3H3,(H,22,27)(H,23,28)(H,24,29)/t14-,15+,17+/m1/s1.
What are the key properties of (2-methylsulfonyl-2-azaspiro[3.3]heptan-6-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?
(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-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 486.59 g/mol, XLogP of -0.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfonyl-2-azaspiro[3.3]heptan-6-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 164603036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).