2-[(3S)-2-methyl-4-oxopentan-3-yl]-7-[(2R)-1-tritylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-1-one

C35H39N3O3 — CID 174092322

IUPAC2-[(3S)-2-methyl-4-oxopentan-3-yl]-7-[(2R)-1-tritylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(=O)[C@H](C(C)C)N1CCC2(CCN(C(=O)[C@H]3CN3C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)C1=O
InChIInChI=1S/C35H39N3O3/c1-25(2)31(26(3)39)37-22-20-34(33(37)41)19-21-36(24-34)32(40)30-23-38(30)35(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-18,25,30-31H,19-24H2,1-3H3/t30-,31+,34?,38?/m1/s1
InChIKeyQQNSENMYUNWWLL-HYAHDJHNSA-N
MW549.72 g/mol
LogP4.73
Rot. Bonds8

About 2-[(3S)-2-methyl-4-oxopentan-3-yl]-7-[(2R)-1-tritylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-1-one

2-[(3S)-2-methyl-4-oxopentan-3-yl]-7-[(2R)-1-tritylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 174092322) has the molecular formula C35H39N3O3 and a molecular weight of 549.72 g/mol. Its IUPAC name is 2-[(3S)-2-methyl-4-oxopentan-3-yl]-7-[(2R)-1-tritylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name2-[(3S)-2-methyl-4-oxopentan-3-yl]-7-[(2R)-1-tritylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID174092322
Molecular FormulaC35H39N3O3
Molecular Weight549.72 g/mol
Exact Mass549.30
IUPAC Name2-[(3S)-2-methyl-4-oxopentan-3-yl]-7-[(2R)-1-tritylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(=O)[C@H](C(C)C)N1CCC2(CCN(C(=O)[C@H]3CN3C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)C1=O
InChIInChI=1S/C35H39N3O3/c1-25(2)31(26(3)39)37-22-20-34(33(37)41)19-21-36(24-34)32(40)30-23-38(30)35(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-18,25,30-31H,19-24H2,1-3H3/t30-,31+,34?,38?/m1/s1
InChIKeyQQNSENMYUNWWLL-HYAHDJHNSA-N
XLogP4.73
TPSA60.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-methyl-4-oxopentan-3-yl]-7-[(2R)-1-tritylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of 2-[(3S)-2-methyl-4-oxopentan-3-yl]-7-[(2R)-1-tritylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 174092322) is 2-[(3S)-2-methyl-4-oxopentan-3-yl]-7-[(2R)-1-tritylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for 2-[(3S)-2-methyl-4-oxopentan-3-yl]-7-[(2R)-1-tritylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for 2-[(3S)-2-methyl-4-oxopentan-3-yl]-7-[(2R)-1-tritylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-1-one is CC(=O)[C@H](C(C)C)N1CCC2(CCN(C(=O)[C@H]3CN3C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)C1=O.
What is the InChIKey of 2-[(3S)-2-methyl-4-oxopentan-3-yl]-7-[(2R)-1-tritylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is QQNSENMYUNWWLL-HYAHDJHNSA-N. The full InChI is InChI=1S/C35H39N3O3/c1-25(2)31(26(3)39)37-22-20-34(33(37)41)19-21-36(24-34)32(40)30-23-38(30)35(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-18,25,30-31H,19-24H2,1-3H3/t30-,31+,34?,38?/m1/s1.
What are the key properties of 2-[(3S)-2-methyl-4-oxopentan-3-yl]-7-[(2R)-1-tritylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-1-one?
2-[(3S)-2-methyl-4-oxopentan-3-yl]-7-[(2R)-1-tritylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 549.72 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-methyl-4-oxopentan-3-yl]-7-[(2R)-1-tritylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 174092322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).